2-octadecylsulfanyl-1H-benzimidazole;hydrobromide

C25H43BrN2S — CID 54609164

IUPAC2-octadecylsulfanyl-1H-benzimidazole;hydrobromide
SMILESBr.CCCCCCCCCCCCCCCCCCSc1nc2ccccc2[nH]1
InChIInChI=1S/C25H42N2S.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-28-25-26-23-20-17-18-21-24(23)27-25;/h17-18,20-21H,2-16,19,22H2,1H3,(H,26,27);1H
InChIKeyNHQXRKXQYTXUIT-UHFFFAOYSA-N
MW483.60 g/mol
LogP9.49
Rot. Bonds18

About 2-octadecylsulfanyl-1H-benzimidazole;hydrobromide

2-octadecylsulfanyl-1H-benzimidazole;hydrobromide (PubChem CID 54609164) has the molecular formula C25H43BrN2S and a molecular weight of 483.60 g/mol. Its IUPAC name is 2-octadecylsulfanyl-1H-benzimidazole;hydrobromide.

Molecular Properties

Compound Name2-octadecylsulfanyl-1H-benzimidazole;hydrobromide
PubChem CID54609164
Molecular FormulaC25H43BrN2S
Molecular Weight483.60 g/mol
Exact Mass482.23
IUPAC Name2-octadecylsulfanyl-1H-benzimidazole;hydrobromide
SMILESBr.CCCCCCCCCCCCCCCCCCSc1nc2ccccc2[nH]1
InChIInChI=1S/C25H42N2S.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-28-25-26-23-20-17-18-21-24(23)27-25;/h17-18,20-21H,2-16,19,22H2,1H3,(H,26,27);1H
InChIKeyNHQXRKXQYTXUIT-UHFFFAOYSA-N
XLogP9.49
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.60
LogP ≤ 59.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-octadecylsulfanyl-1H-benzimidazole;hydrobromide?
The IUPAC name of 2-octadecylsulfanyl-1H-benzimidazole;hydrobromide (CID 54609164) is 2-octadecylsulfanyl-1H-benzimidazole;hydrobromide.
What is the SMILES notation for 2-octadecylsulfanyl-1H-benzimidazole;hydrobromide?
The canonical SMILES for 2-octadecylsulfanyl-1H-benzimidazole;hydrobromide is Br.CCCCCCCCCCCCCCCCCCSc1nc2ccccc2[nH]1.
What is the InChIKey of 2-octadecylsulfanyl-1H-benzimidazole;hydrobromide?
The InChIKey is NHQXRKXQYTXUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N2S.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-28-25-26-23-20-17-18-21-24(23)27-25;/h17-18,20-21H,2-16,19,22H2,1H3,(H,26,27);1H.
What are the key properties of 2-octadecylsulfanyl-1H-benzimidazole;hydrobromide?
2-octadecylsulfanyl-1H-benzimidazole;hydrobromide has a molecular weight of 483.60 g/mol, XLogP of 9.49, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octadecylsulfanyl-1H-benzimidazole;hydrobromide is sourced from PubChem (CID 54609164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).