2-benzylsulfanyl-1-heptylbenzimidazole;hydrobromide

C21H27BrN2S — CID 2851940

IUPAC2-benzylsulfanyl-1-heptylbenzimidazole;hydrobromide
SMILESBr.CCCCCCCn1c(SCc2ccccc2)nc2ccccc21
InChIInChI=1S/C21H26N2S.BrH/c1-2-3-4-5-11-16-23-20-15-10-9-14-19(20)22-21(23)24-17-18-12-7-6-8-13-18;/h6-10,12-15H,2-5,11,16-17H2,1H3;1H
InChIKeyQLJODVGOHYYNSW-UHFFFAOYSA-N
MW419.43 g/mol
LogP6.88
Rot. Bonds9

About 2-benzylsulfanyl-1-heptylbenzimidazole;hydrobromide

2-benzylsulfanyl-1-heptylbenzimidazole;hydrobromide (PubChem CID 2851940) has the molecular formula C21H27BrN2S and a molecular weight of 419.43 g/mol. Its IUPAC name is 2-benzylsulfanyl-1-heptylbenzimidazole;hydrobromide.

Molecular Properties

Compound Name2-benzylsulfanyl-1-heptylbenzimidazole;hydrobromide
PubChem CID2851940
Molecular FormulaC21H27BrN2S
Molecular Weight419.43 g/mol
Exact Mass418.11
IUPAC Name2-benzylsulfanyl-1-heptylbenzimidazole;hydrobromide
SMILESBr.CCCCCCCn1c(SCc2ccccc2)nc2ccccc21
InChIInChI=1S/C21H26N2S.BrH/c1-2-3-4-5-11-16-23-20-15-10-9-14-19(20)22-21(23)24-17-18-12-7-6-8-13-18;/h6-10,12-15H,2-5,11,16-17H2,1H3;1H
InChIKeyQLJODVGOHYYNSW-UHFFFAOYSA-N
XLogP6.88
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.43
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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2-benzyl-1-hexadecylbenzimidazole
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CID 16987201
2-(1-butylbenzimidazol-2-yl)sulfanyl-1-(4-methylphenyl)ethanone;hydrobromide
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N-[(4-chlorophenyl)methyl]-2-(1-hexylbenzimidazol-2-yl)sulfanylacetamide
CID 7173108
N-(4-acetamidophenyl)-2-(1-pentylbenzimidazol-2-yl)sulfanylacetamide
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N-(ethylcarbamoyl)-2-(1-pentylbenzimidazol-2-yl)sulfanylacetamide
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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-1-heptylbenzimidazole;hydrobromide?
The IUPAC name of 2-benzylsulfanyl-1-heptylbenzimidazole;hydrobromide (CID 2851940) is 2-benzylsulfanyl-1-heptylbenzimidazole;hydrobromide.
What is the SMILES notation for 2-benzylsulfanyl-1-heptylbenzimidazole;hydrobromide?
The canonical SMILES for 2-benzylsulfanyl-1-heptylbenzimidazole;hydrobromide is Br.CCCCCCCn1c(SCc2ccccc2)nc2ccccc21.
What is the InChIKey of 2-benzylsulfanyl-1-heptylbenzimidazole;hydrobromide?
The InChIKey is QLJODVGOHYYNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2S.BrH/c1-2-3-4-5-11-16-23-20-15-10-9-14-19(20)22-21(23)24-17-18-12-7-6-8-13-18;/h6-10,12-15H,2-5,11,16-17H2,1H3;1H.
What are the key properties of 2-benzylsulfanyl-1-heptylbenzimidazole;hydrobromide?
2-benzylsulfanyl-1-heptylbenzimidazole;hydrobromide has a molecular weight of 419.43 g/mol, XLogP of 6.88, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-1-heptylbenzimidazole;hydrobromide is sourced from PubChem (CID 2851940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).