2-heptylsulfanyl-6-methoxy-1-methylbenzimidazole;hydrobromide

C16H25BrN2OS — CID 163342576

IUPAC2-heptylsulfanyl-6-methoxy-1-methylbenzimidazole;hydrobromide
SMILESBr.CCCCCCCSc1nc2ccc(OC)cc2n1C
InChIInChI=1S/C16H24N2OS.BrH/c1-4-5-6-7-8-11-20-16-17-14-10-9-13(19-3)12-15(14)18(16)2;/h9-10,12H,4-8,11H2,1-3H3;1H
InChIKeyVRQCXHSASFWDRE-UHFFFAOYSA-N
MW373.36 g/mol
LogP5.22
Rot. Bonds8

About 2-heptylsulfanyl-6-methoxy-1-methylbenzimidazole;hydrobromide

2-heptylsulfanyl-6-methoxy-1-methylbenzimidazole;hydrobromide (PubChem CID 163342576) has the molecular formula C16H25BrN2OS and a molecular weight of 373.36 g/mol. Its IUPAC name is 2-heptylsulfanyl-6-methoxy-1-methylbenzimidazole;hydrobromide.

Molecular Properties

Compound Name2-heptylsulfanyl-6-methoxy-1-methylbenzimidazole;hydrobromide
PubChem CID163342576
Molecular FormulaC16H25BrN2OS
Molecular Weight373.36 g/mol
Exact Mass372.09
IUPAC Name2-heptylsulfanyl-6-methoxy-1-methylbenzimidazole;hydrobromide
SMILESBr.CCCCCCCSc1nc2ccc(OC)cc2n1C
InChIInChI=1S/C16H24N2OS.BrH/c1-4-5-6-7-8-11-20-16-17-14-10-9-13(19-3)12-15(14)18(16)2;/h9-10,12H,4-8,11H2,1-3H3;1H
InChIKeyVRQCXHSASFWDRE-UHFFFAOYSA-N
XLogP5.22
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.36
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-heptylsulfanyl-6-methoxy-1-methylbenzimidazole;hydrobromide?
The IUPAC name of 2-heptylsulfanyl-6-methoxy-1-methylbenzimidazole;hydrobromide (CID 163342576) is 2-heptylsulfanyl-6-methoxy-1-methylbenzimidazole;hydrobromide.
What is the SMILES notation for 2-heptylsulfanyl-6-methoxy-1-methylbenzimidazole;hydrobromide?
The canonical SMILES for 2-heptylsulfanyl-6-methoxy-1-methylbenzimidazole;hydrobromide is Br.CCCCCCCSc1nc2ccc(OC)cc2n1C.
What is the InChIKey of 2-heptylsulfanyl-6-methoxy-1-methylbenzimidazole;hydrobromide?
The InChIKey is VRQCXHSASFWDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2OS.BrH/c1-4-5-6-7-8-11-20-16-17-14-10-9-13(19-3)12-15(14)18(16)2;/h9-10,12H,4-8,11H2,1-3H3;1H.
What are the key properties of 2-heptylsulfanyl-6-methoxy-1-methylbenzimidazole;hydrobromide?
2-heptylsulfanyl-6-methoxy-1-methylbenzimidazole;hydrobromide has a molecular weight of 373.36 g/mol, XLogP of 5.22, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptylsulfanyl-6-methoxy-1-methylbenzimidazole;hydrobromide is sourced from PubChem (CID 163342576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).