1-butyl-3-methylbenzimidazol-3-ium bromide

C12H17BrN2 — CID 87786122

IUPAC1-butyl-3-methylbenzimidazol-3-ium bromide
SMILESCCCCn1c[n+](C)c2ccccc21.[Br-]
InChIInChI=1S/C12H17N2.BrH/c1-3-4-9-14-10-13(2)11-7-5-6-8-12(11)14;/h5-8,10H,3-4,9H2,1-2H3;1H/q+1;/p-1
InChIKeyIFSKEURYYSAXIJ-UHFFFAOYSA-M
MW269.19 g/mol
LogP-0.73
Rot. Bonds3

About 1-butyl-3-methylbenzimidazol-3-ium bromide

1-butyl-3-methylbenzimidazol-3-ium bromide (PubChem CID 87786122) has the molecular formula C12H17BrN2 and a molecular weight of 269.19 g/mol. Its IUPAC name is 1-butyl-3-methylbenzimidazol-3-ium bromide.

Molecular Properties

Compound Name1-butyl-3-methylbenzimidazol-3-ium bromide
PubChem CID87786122
Molecular FormulaC12H17BrN2
Molecular Weight269.19 g/mol
Exact Mass268.06
IUPAC Name1-butyl-3-methylbenzimidazol-3-ium bromide
SMILESCCCCn1c[n+](C)c2ccccc21.[Br-]
InChIInChI=1S/C12H17N2.BrH/c1-3-4-9-14-10-13(2)11-7-5-6-8-12(11)14;/h5-8,10H,3-4,9H2,1-2H3;1H/q+1;/p-1
InChIKeyIFSKEURYYSAXIJ-UHFFFAOYSA-M
XLogP-0.73
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.19
LogP ≤ 5-0.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methylbenzimidazol-3-ium bromide?
The IUPAC name of 1-butyl-3-methylbenzimidazol-3-ium bromide (CID 87786122) is 1-butyl-3-methylbenzimidazol-3-ium bromide.
What is the SMILES notation for 1-butyl-3-methylbenzimidazol-3-ium bromide?
The canonical SMILES for 1-butyl-3-methylbenzimidazol-3-ium bromide is CCCCn1c[n+](C)c2ccccc21.[Br-].
What is the InChIKey of 1-butyl-3-methylbenzimidazol-3-ium bromide?
The InChIKey is IFSKEURYYSAXIJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H17N2.BrH/c1-3-4-9-14-10-13(2)11-7-5-6-8-12(11)14;/h5-8,10H,3-4,9H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-butyl-3-methylbenzimidazol-3-ium bromide?
1-butyl-3-methylbenzimidazol-3-ium bromide has a molecular weight of 269.19 g/mol, XLogP of -0.73, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methylbenzimidazol-3-ium bromide is sourced from PubChem (CID 87786122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).