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100001 06 7 | Cheminformatics

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
100-93-6highhighhighC19H18N2O2S338.43-12.848
10002-37-6nonenonenoneC9H16N2O168.239-3.8085
10001-51-1nonenonenoneC9H18N2O170.2555.9677
1000-40-4highnonelowC10H24S2Sn327.143-7.0269
100-32-3nonenonenoneC12H8N2O4S2308.338-7.3436
100027-90-5highhighnoneC20H26N2Cl2.HCl.HCl365.3464.1664
100-71-0nonenonenoneC7H9N107.155-2.2725
100003-81-4highhighnoneC8H7N2OClS214.6761.4208
100027-27-8nonenonenoneCH3I.C20H24N2292.4253.4994
1000289-40-6nonenonenoneC7H4N2Br2S307.997-2.2608
100017-22-9highhighhighC5H8O2100.117-8.1063
100009-01-6nonenonenoneC15H13N3O3283.286-2.3895
1000017-97-9nonenonenoneC10H11N3O2205.216-1.3937
1000339-13-8lownonelowC7H10NO4ClS239.678-21.883
1000160-96-2nonenonenoneC24H28N2O3.C2H4O2392.4971.9926
1000068-24-5nonenonelowC13H15NO4BCl295.529-44.638
017257-81-7nonenonenoneC6H10O2114.1430.9106
100004-95-3nonenonenoneC13H11NO3229.234-1.3547
1000339-54-7nonenonenoneC9H7O2F3204.147-11.176
100028-43-1nonenonenoneBr.C21H35N2315.523-2.5218
100020-95-9highnonelowC12H17OCl212.719-11.962
10002-06-9nonenonenoneC10H8N3ClS237.7142.0874
1000-84-6nonenonehighC4H9NO87.1215-6.3779
100005-79-6nonenonenoneC12H9NS199.276-2.6106
1000339-26-3nonenonenoneC14H7N2OBrCl2370.033-0.59356
100-82-3nonenonenoneC7H8NF125.146-3.4112
100009-88-9nonenonenoneC18H45N7359.604-4.1108
1000-78-8highlownoneC11H24N2184.326-10.254
100005-44-5highnonelowC7H5O2ClS188.634-11.771
10001-13-5nonenonehighC12H22N2O210.323.9217
100-89-0nonenonelowC18H36O6B2370.1-16.157
1000018-44-9nonenonenoneC13H16N2O5280.279-2.3885
100-57-2highlowlowC6H6OHg294.703-2.3891
1000335-27-2nonenonenoneC10H15N4OCl242.7090.81574
100013-07-8nonenonenoneC18H32B.Li259.263-11.013
1000-23-3highhighlowC4H6O4Cl2Sn307.704-8.6766
100-04-9nonehighnoneCl.C8H10N3148.188-2.0275
100016-58-8nonehighnoneC19H19NO5341.3621.8385
100-50-5nonenonehighC7H10O110.155-9.6048
100009-92-5nonenonenoneC20H23NO4341.4064.6216
100-48-1nonenonenoneC6H4N2104.112-6.0498
100-21-0highnonehighC8H6O4166.132-1.8442
100-05-0nonenonenoneCl.C6H4N3O2150.117-9.1371
1000-56-2nonenonenoneC3H7O4S.Na139.151-6.9141
1000-87-9nonenonenoneC7H1296.1723-2.6557
1000160-75-7nonenonelowC14H17O2BS260.164-20.35
10003-94-8nonenonenoneC9H16N2O18P4564.118-31.509
1000296-70-7nonenonenoneC19H27NO7S3477.6213.1322
100033-59-8nonenonenoneC8H16N2140.2290.9406
1000269-71-5nonenonehighC12H18N2O2222.287-10.925
1000339-51-4nonenonenoneC7H4NO4F185.11-8.2861
1000339-32-1nonenonenoneC11H14NF179.2370.6275
100-17-4nonenonenoneC7H7NO3153.137-7.2945
1000018-59-6nonenonelowC10H15O2BrS279.197-14.078
100031-98-9nonenonehighC12H29O4F3Si4406.696-100.78
1000-91-5nonenonehighC5H14OSi118.251-35.679
1000171-05-0nonenonenoneC27H37O3P440.562-24.592
100-18-5nonenonenoneC12H18162.275-2.5088
100-29-8nonenonenoneC8H9NO3167.163-8.928
100021-05-4nonenonenoneC21H28O2312.4510.95307