Chemical : N,N-Diethyl-3-hydroxy-N-methyl-3,3-diphenylpropan-1-aminium iodide
Casrn : 100001-06-7 |
MolName : N,N-Diethyl-3-hydroxy-N-methyl-3,3-diphenylpropan-1-aminium iodide |
MolecularFormula : I.C20H28NO |
Smiles : CC[N+](C)(CC)CCC(c1ccccc1)(c1ccccc1)O.[I-] |
InChI : InChI=1S/C20H28NO.HI/c1-4-21(3,5-2)17-16-20(22,18-12-8-6-9-13-18)19-14-10-7-11-15-19;/h6-15,22H,4-5,16-17H2,1-3H3;1H/q+1;/p-1 |
InChIK : HAMINVZRIHBDBO-UHFFFAOYSA-M |
CanonicalSyTyLFy : 79560a96c70ead54 |
TotalMolweight : 425.348 |
Molweight : 298.448 |
MonoisotopicMass : 298.217089 |
CLogP : 0.324 |
CLogS : -2.588 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 247.48 |
Relative PSA : 0.022143 |
PolarSurfaceArea : 20.23 |
Druglikeness : -2.3411 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.45455 |
Molecula Flexibility : 0.6401 |
Molecular Complexity : 0.63799 |
Fragments : 2 |
Non HAtoms : 22 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 7 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 10 |
Symmetricatoms : 10 |
Amines : 1 |
AlkylAmines : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
2 Click to Load Molecule - N,N-Diethyl-3-hydroxy-N-methyl-3,3-diphenylpropan-1-aminium iodide
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
|