1-benzyl-3-(decylsulfanylmethyl)benzimidazol-1-ium chloride

C25H35ClN2S — CID 10432878

IUPAC1-benzyl-3-(decylsulfanylmethyl)benzimidazol-1-ium chloride
SMILESCCCCCCCCCCSCn1c[n+](Cc2ccccc2)c2ccccc21.[Cl-]
InChIInChI=1S/C25H35N2S.ClH/c1-2-3-4-5-6-7-8-14-19-28-22-27-21-26(20-23-15-10-9-11-16-23)24-17-12-13-18-25(24)27;/h9-13,15-18,21H,2-8,14,19-20,22H2,1H3;1H/q+1;/p-1
InChIKeyYRLXATKEQATQCI-UHFFFAOYSA-M
MW431.09 g/mol
LogP3.81
Rot. Bonds13

About 1-benzyl-3-(decylsulfanylmethyl)benzimidazol-1-ium chloride

1-benzyl-3-(decylsulfanylmethyl)benzimidazol-1-ium chloride (PubChem CID 10432878) has the molecular formula C25H35ClN2S and a molecular weight of 431.09 g/mol. Its IUPAC name is 1-benzyl-3-(decylsulfanylmethyl)benzimidazol-1-ium chloride.

Molecular Properties

Compound Name1-benzyl-3-(decylsulfanylmethyl)benzimidazol-1-ium chloride
PubChem CID10432878
Molecular FormulaC25H35ClN2S
Molecular Weight431.09 g/mol
Exact Mass430.22
IUPAC Name1-benzyl-3-(decylsulfanylmethyl)benzimidazol-1-ium chloride
SMILESCCCCCCCCCCSCn1c[n+](Cc2ccccc2)c2ccccc21.[Cl-]
InChIInChI=1S/C25H35N2S.ClH/c1-2-3-4-5-6-7-8-14-19-28-22-27-21-26(20-23-15-10-9-11-16-23)24-17-12-13-18-25(24)27;/h9-13,15-18,21H,2-8,14,19-20,22H2,1H3;1H/q+1;/p-1
InChIKeyYRLXATKEQATQCI-UHFFFAOYSA-M
XLogP3.81
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.09
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-(octylsulfanylmethyl)benzimidazol-1-ium
CID 10763663
1-benzyl-3-(undecoxymethyl)benzimidazol-1-ium
CID 5163464
1-(dodecylsulfanylmethyl)-3-ethylbenzimidazol-1-ium
CID 10000854
1-benzyl-3-(butoxymethyl)benzimidazol-1-ium chloride
CID 10640212
1,3-dibenzylbenzimidazol-3-ium chloride
CID 2933784
1-butyl-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium
CID 91824736
1-[(4-bromophenyl)methyl]-3-butylbenzimidazol-1-ium bromide
CID 146109937
1-benzyl-3-(3-bromopropyl)benzimidazol-1-ium
CID 102494246
1-butyl-3-[(3-methoxyphenyl)methyl]benzimidazol-3-ium chloride
CID 66554090
1-ethyl-3-[[3-[(3-ethylbenzimidazol-1-ium-1-yl)methyl]phenyl]methyl]benzimidazol-3-ium dibromide
CID 139239235
1,3-di(undecyl)benzimidazol-3-ium
CID 139045147
1-[(4-bromophenyl)methyl]-3-ethylbenzimidazol-1-ium
CID 102220583

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(decylsulfanylmethyl)benzimidazol-1-ium chloride?
The IUPAC name of 1-benzyl-3-(decylsulfanylmethyl)benzimidazol-1-ium chloride (CID 10432878) is 1-benzyl-3-(decylsulfanylmethyl)benzimidazol-1-ium chloride.
What is the SMILES notation for 1-benzyl-3-(decylsulfanylmethyl)benzimidazol-1-ium chloride?
The canonical SMILES for 1-benzyl-3-(decylsulfanylmethyl)benzimidazol-1-ium chloride is CCCCCCCCCCSCn1c[n+](Cc2ccccc2)c2ccccc21.[Cl-].
What is the InChIKey of 1-benzyl-3-(decylsulfanylmethyl)benzimidazol-1-ium chloride?
The InChIKey is YRLXATKEQATQCI-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H35N2S.ClH/c1-2-3-4-5-6-7-8-14-19-28-22-27-21-26(20-23-15-10-9-11-16-23)24-17-12-13-18-25(24)27;/h9-13,15-18,21H,2-8,14,19-20,22H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-benzyl-3-(decylsulfanylmethyl)benzimidazol-1-ium chloride?
1-benzyl-3-(decylsulfanylmethyl)benzimidazol-1-ium chloride has a molecular weight of 431.09 g/mol, XLogP of 3.81, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(decylsulfanylmethyl)benzimidazol-1-ium chloride is sourced from PubChem (CID 10432878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).