1-benzyl-3-(octylsulfanylmethyl)benzimidazol-1-ium

C23H31N2S+ — CID 10763663

IUPAC1-benzyl-3-(octylsulfanylmethyl)benzimidazol-1-ium
SMILESCCCCCCCCSCn1c[n+](Cc2ccccc2)c2ccccc21
InChIInChI=1S/C23H31N2S/c1-2-3-4-5-6-12-17-26-20-25-19-24(18-21-13-8-7-9-14-21)22-15-10-11-16-23(22)25/h7-11,13-16,19H,2-6,12,17-18,20H2,1H3/q+1
InChIKeyGTSPPGFQJMRAGN-UHFFFAOYSA-N
MW367.58 g/mol
LogP6.03
Rot. Bonds11

About 1-benzyl-3-(octylsulfanylmethyl)benzimidazol-1-ium

1-benzyl-3-(octylsulfanylmethyl)benzimidazol-1-ium (PubChem CID 10763663) has the molecular formula C23H31N2S+ and a molecular weight of 367.58 g/mol. Its IUPAC name is 1-benzyl-3-(octylsulfanylmethyl)benzimidazol-1-ium.

Molecular Properties

Compound Name1-benzyl-3-(octylsulfanylmethyl)benzimidazol-1-ium
PubChem CID10763663
Molecular FormulaC23H31N2S+
Molecular Weight367.58 g/mol
Exact Mass367.22
IUPAC Name1-benzyl-3-(octylsulfanylmethyl)benzimidazol-1-ium
SMILESCCCCCCCCSCn1c[n+](Cc2ccccc2)c2ccccc21
InChIInChI=1S/C23H31N2S/c1-2-3-4-5-6-12-17-26-20-25-19-24(18-21-13-8-7-9-14-21)22-15-10-11-16-23(22)25/h7-11,13-16,19H,2-6,12,17-18,20H2,1H3/q+1
InChIKeyGTSPPGFQJMRAGN-UHFFFAOYSA-N
XLogP6.03
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.58
LogP ≤ 56.03
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-(decylsulfanylmethyl)benzimidazol-1-ium chloride
CID 10432878
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-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
1-benzyl-3-(3-phenoxypropyl)benzimidazol-1-ium
CID 91885874

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(octylsulfanylmethyl)benzimidazol-1-ium?
The IUPAC name of 1-benzyl-3-(octylsulfanylmethyl)benzimidazol-1-ium (CID 10763663) is 1-benzyl-3-(octylsulfanylmethyl)benzimidazol-1-ium.
What is the SMILES notation for 1-benzyl-3-(octylsulfanylmethyl)benzimidazol-1-ium?
The canonical SMILES for 1-benzyl-3-(octylsulfanylmethyl)benzimidazol-1-ium is CCCCCCCCSCn1c[n+](Cc2ccccc2)c2ccccc21.
What is the InChIKey of 1-benzyl-3-(octylsulfanylmethyl)benzimidazol-1-ium?
The InChIKey is GTSPPGFQJMRAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N2S/c1-2-3-4-5-6-12-17-26-20-25-19-24(18-21-13-8-7-9-14-21)22-15-10-11-16-23(22)25/h7-11,13-16,19H,2-6,12,17-18,20H2,1H3/q+1.
What are the key properties of 1-benzyl-3-(octylsulfanylmethyl)benzimidazol-1-ium?
1-benzyl-3-(octylsulfanylmethyl)benzimidazol-1-ium has a molecular weight of 367.58 g/mol, XLogP of 6.03, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(octylsulfanylmethyl)benzimidazol-1-ium is sourced from PubChem (CID 10763663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).