N-[2-(1H-benzimidazol-4-ylsulfanylmethyl)-3-chloro-4-pyridinyl]-N',N'-dibenzyl-N-methylethane-1,2-diamine;trihydrochloride

C30H33Cl4N5S — CID 139746189

IUPACN-[2-(1H-benzimidazol-4-ylsulfanylmethyl)-3-chloro-4-pyridinyl]-N',N'-dibenzyl-N-methylethane-1,2-diamine;trihydrochloride
SMILESCN(CCN(Cc1ccccc1)Cc1ccccc1)c1ccnc(CSc2cccc3[nH]cnc23)c1Cl.Cl.Cl.Cl
InChIInChI=1S/C30H30ClN5S.3ClH/c1-35(17-18-36(19-23-9-4-2-5-10-23)20-24-11-6-3-7-12-24)27-15-16-32-26(29(27)31)21-37-28-14-8-13-25-30(28)34-22-33-25;;;/h2-16,22H,17-21H2,1H3,(H,33,34);3*1H
InChIKeyCFYISNIAOSKIBA-UHFFFAOYSA-N
MW637.51 g/mol
LogP8.31
Rot. Bonds11

About N-[2-(1H-benzimidazol-4-ylsulfanylmethyl)-3-chloro-4-pyridinyl]-N',N'-dibenzyl-N-methylethane-1,2-diamine;trihydrochloride

N-[2-(1H-benzimidazol-4-ylsulfanylmethyl)-3-chloro-4-pyridinyl]-N',N'-dibenzyl-N-methylethane-1,2-diamine;trihydrochloride (PubChem CID 139746189) has the molecular formula C30H33Cl4N5S and a molecular weight of 637.51 g/mol. Its IUPAC name is N-[2-(1H-benzimidazol-4-ylsulfanylmethyl)-3-chloro-4-pyridinyl]-N',N'-dibenzyl-N-methylethane-1,2-diamine;trihydrochloride.

Molecular Properties

Compound NameN-[2-(1H-benzimidazol-4-ylsulfanylmethyl)-3-chloro-4-pyridinyl]-N',N'-dibenzyl-N-methylethane-1,2-diamine;trihydrochloride
PubChem CID139746189
Molecular FormulaC30H33Cl4N5S
Molecular Weight637.51 g/mol
Exact Mass635.12
IUPAC NameN-[2-(1H-benzimidazol-4-ylsulfanylmethyl)-3-chloro-4-pyridinyl]-N',N'-dibenzyl-N-methylethane-1,2-diamine;trihydrochloride
SMILESCN(CCN(Cc1ccccc1)Cc1ccccc1)c1ccnc(CSc2cccc3[nH]cnc23)c1Cl.Cl.Cl.Cl
InChIInChI=1S/C30H30ClN5S.3ClH/c1-35(17-18-36(19-23-9-4-2-5-10-23)20-24-11-6-3-7-12-24)27-15-16-32-26(29(27)31)21-37-28-14-8-13-25-30(28)34-22-33-25;;;/h2-16,22H,17-21H2,1H3,(H,33,34);3*1H
InChIKeyCFYISNIAOSKIBA-UHFFFAOYSA-N
XLogP8.31
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.51
LogP ≤ 58.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N'-[2-(3H-benzimidazol-5-ylsulfanylmethyl)-3-chloro-4-pyridinyl]-N-benzyl-N,N'-dimethylethane-1,2-diamine
CID 139746197
N'-benzyl-N'-[(2,3-dichlorophenyl)methyl]-N,N-dimethylethane-1,2-diamine
CID 20628585
N-benzyl-3-chloro-2-methoxy-N-methylpyridin-4-amine
CID 154946976
4-chloro-1H-imidazo[4,5-c]pyridine;hydrochloride
CID 122362446
4-benzylsulfanyl-N-methyl-N-(2-methylpropyl)-1H-benzimidazol-2-amine
CID 67586993
4-[benzyl(methyl)amino]-5-chloro-1H-pyrimidin-6-one
CID 136970695
1-benzylsulfanyl-2-chloro-3-methylbenzene
CID 138676807
N-benzyl-N-[(2-chloro-3-pyridinyl)methyl]-1-phenylmethanamine
CID 52837040
4-(2-methylpropyl)-1H-imidazo[4,5-c]pyridine
CID 173346050
N',N'-dibenzyl-N,N-bis(2-chloroethyl)ethane-1,2-diamine;dihydrochloride
CID 138396514
3-benzylsulfanyl-2-(bromomethyl)pyridine
CID 67205418
N,N,N',N'-tetrabenzylpentane-1,5-diamine
CID 134925977

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-benzimidazol-4-ylsulfanylmethyl)-3-chloro-4-pyridinyl]-N',N'-dibenzyl-N-methylethane-1,2-diamine;trihydrochloride?
The IUPAC name of N-[2-(1H-benzimidazol-4-ylsulfanylmethyl)-3-chloro-4-pyridinyl]-N',N'-dibenzyl-N-methylethane-1,2-diamine;trihydrochloride (CID 139746189) is N-[2-(1H-benzimidazol-4-ylsulfanylmethyl)-3-chloro-4-pyridinyl]-N',N'-dibenzyl-N-methylethane-1,2-diamine;trihydrochloride.
What is the SMILES notation for N-[2-(1H-benzimidazol-4-ylsulfanylmethyl)-3-chloro-4-pyridinyl]-N',N'-dibenzyl-N-methylethane-1,2-diamine;trihydrochloride?
The canonical SMILES for N-[2-(1H-benzimidazol-4-ylsulfanylmethyl)-3-chloro-4-pyridinyl]-N',N'-dibenzyl-N-methylethane-1,2-diamine;trihydrochloride is CN(CCN(Cc1ccccc1)Cc1ccccc1)c1ccnc(CSc2cccc3[nH]cnc23)c1Cl.Cl.Cl.Cl.
What is the InChIKey of N-[2-(1H-benzimidazol-4-ylsulfanylmethyl)-3-chloro-4-pyridinyl]-N',N'-dibenzyl-N-methylethane-1,2-diamine;trihydrochloride?
The InChIKey is CFYISNIAOSKIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN5S.3ClH/c1-35(17-18-36(19-23-9-4-2-5-10-23)20-24-11-6-3-7-12-24)27-15-16-32-26(29(27)31)21-37-28-14-8-13-25-30(28)34-22-33-25;;;/h2-16,22H,17-21H2,1H3,(H,33,34);3*1H.
What are the key properties of N-[2-(1H-benzimidazol-4-ylsulfanylmethyl)-3-chloro-4-pyridinyl]-N',N'-dibenzyl-N-methylethane-1,2-diamine;trihydrochloride?
N-[2-(1H-benzimidazol-4-ylsulfanylmethyl)-3-chloro-4-pyridinyl]-N',N'-dibenzyl-N-methylethane-1,2-diamine;trihydrochloride has a molecular weight of 637.51 g/mol, XLogP of 8.31, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-benzimidazol-4-ylsulfanylmethyl)-3-chloro-4-pyridinyl]-N',N'-dibenzyl-N-methylethane-1,2-diamine;trihydrochloride is sourced from PubChem (CID 139746189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).