7-chloro-N-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-imine;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;hydrate;hydrochloride

C36H40Cl2N4O — CID 135920956

IUPAC7-chloro-N-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-imine;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;hydrate;hydrochloride
SMILESC/N=C1\CN=C(c2ccccc2)c2cc(Cl)ccc2N1.CN(C)CCC=C1c2ccccc2CCc2ccccc21.Cl.O
InChIInChI=1S/C20H23N.C16H14ClN3.ClH.H2O/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20;1-18-15-10-19-16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)20-15;;/h3-6,8-12H,7,13-15H2,1-2H3;2-9H,10H2,1H3,(H,18,20);1H;1H2
InChIKeyLFBVOJHHPABKSN-UHFFFAOYSA-N
MW615.65 g/mol
LogP7.40
Rot. Bonds4

About 7-chloro-N-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-imine;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;hydrate;hydrochloride

7-chloro-N-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-imine;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;hydrate;hydrochloride (PubChem CID 135920956) has the molecular formula C36H40Cl2N4O and a molecular weight of 615.65 g/mol. Its IUPAC name is 7-chloro-N-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-imine;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;hydrate;hydrochloride.

Molecular Properties

Compound Name7-chloro-N-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-imine;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;hydrate;hydrochloride
PubChem CID135920956
Molecular FormulaC36H40Cl2N4O
Molecular Weight615.65 g/mol
Exact Mass614.26
IUPAC Name7-chloro-N-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-imine;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;hydrate;hydrochloride
SMILESC/N=C1\CN=C(c2ccccc2)c2cc(Cl)ccc2N1.CN(C)CCC=C1c2ccccc2CCc2ccccc21.Cl.O
InChIInChI=1S/C20H23N.C16H14ClN3.ClH.H2O/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20;1-18-15-10-19-16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)20-15;;/h3-6,8-12H,7,13-15H2,1-2H3;2-9H,10H2,1H3,(H,18,20);1H;1H2
InChIKeyLFBVOJHHPABKSN-UHFFFAOYSA-N
XLogP7.40
TPSA71.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.65
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_A(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 7-chloro-N-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-imine;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;hydrate;hydrochloride with MolForge

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Related Compounds

(3E)-3-(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)-N,N-dimethylpropan-1-amine
CID 90474628
N,7-dimethyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-imine
CID 137079379
N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;methane
CID 117064953
N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine chloride
CID 18415560
7-chloro-N-(2-methylphenyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-imine
CID 136773346
7-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;hydrochloride
CID 163994713
N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;sulfuryl dichloride
CID 19964142
3-(8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine
CID 151240600
(3Z)-3-(6-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)-N,N-dimethylpropan-1-amine
CID 146488072
(3Z)-3-(2-chloro-10,10-dimethylanthracen-9-ylidene)-N,N-dimethylpropan-1-amine
CID 6068334
7-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;methylcyclopropane
CID 169181138
3-(4-chlorophenyl)-1-methyl-1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]thiourea
CID 5147018

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-imine;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;hydrate;hydrochloride?
The IUPAC name of 7-chloro-N-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-imine;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;hydrate;hydrochloride (CID 135920956) is 7-chloro-N-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-imine;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;hydrate;hydrochloride.
What is the SMILES notation for 7-chloro-N-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-imine;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;hydrate;hydrochloride?
The canonical SMILES for 7-chloro-N-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-imine;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;hydrate;hydrochloride is C/N=C1\CN=C(c2ccccc2)c2cc(Cl)ccc2N1.CN(C)CCC=C1c2ccccc2CCc2ccccc21.Cl.O.
What is the InChIKey of 7-chloro-N-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-imine;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;hydrate;hydrochloride?
The InChIKey is LFBVOJHHPABKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N.C16H14ClN3.ClH.H2O/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20;1-18-15-10-19-16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)20-15;;/h3-6,8-12H,7,13-15H2,1-2H3;2-9H,10H2,1H3,(H,18,20);1H;1H2.
What are the key properties of 7-chloro-N-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-imine;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;hydrate;hydrochloride?
7-chloro-N-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-imine;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;hydrate;hydrochloride has a molecular weight of 615.65 g/mol, XLogP of 7.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-imine;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;hydrate;hydrochloride is sourced from PubChem (CID 135920956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).