3-butyl-2-methyl-1H-benzimidazol-3-ium iodide

C12H17IN2 — CID 141472631

IUPAC3-butyl-2-methyl-1H-benzimidazol-3-ium iodide
SMILESCCCC[n+]1c(C)[nH]c2ccccc21.[I-]
InChIInChI=1S/C12H16N2.HI/c1-3-4-9-14-10(2)13-11-7-5-6-8-12(11)14;/h5-8H,3-4,9H2,1-2H3;1H
InChIKeyZHZAHSCFCILKLY-UHFFFAOYSA-N
MW316.19 g/mol
LogP-0.43
Rot. Bonds3

About 3-butyl-2-methyl-1H-benzimidazol-3-ium iodide

3-butyl-2-methyl-1H-benzimidazol-3-ium iodide (PubChem CID 141472631) has the molecular formula C12H17IN2 and a molecular weight of 316.19 g/mol. Its IUPAC name is 3-butyl-2-methyl-1H-benzimidazol-3-ium iodide.

Molecular Properties

Compound Name3-butyl-2-methyl-1H-benzimidazol-3-ium iodide
PubChem CID141472631
Molecular FormulaC12H17IN2
Molecular Weight316.19 g/mol
Exact Mass316.04
IUPAC Name3-butyl-2-methyl-1H-benzimidazol-3-ium iodide
SMILESCCCC[n+]1c(C)[nH]c2ccccc21.[I-]
InChIInChI=1S/C12H16N2.HI/c1-3-4-9-14-10(2)13-11-7-5-6-8-12(11)14;/h5-8H,3-4,9H2,1-2H3;1H
InChIKeyZHZAHSCFCILKLY-UHFFFAOYSA-N
XLogP-0.43
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.19
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-methyl-1H-benzimidazol-3-ium iodide?
The IUPAC name of 3-butyl-2-methyl-1H-benzimidazol-3-ium iodide (CID 141472631) is 3-butyl-2-methyl-1H-benzimidazol-3-ium iodide.
What is the SMILES notation for 3-butyl-2-methyl-1H-benzimidazol-3-ium iodide?
The canonical SMILES for 3-butyl-2-methyl-1H-benzimidazol-3-ium iodide is CCCC[n+]1c(C)[nH]c2ccccc21.[I-].
What is the InChIKey of 3-butyl-2-methyl-1H-benzimidazol-3-ium iodide?
The InChIKey is ZHZAHSCFCILKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2.HI/c1-3-4-9-14-10(2)13-11-7-5-6-8-12(11)14;/h5-8H,3-4,9H2,1-2H3;1H.
What are the key properties of 3-butyl-2-methyl-1H-benzimidazol-3-ium iodide?
3-butyl-2-methyl-1H-benzimidazol-3-ium iodide has a molecular weight of 316.19 g/mol, XLogP of -0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-methyl-1H-benzimidazol-3-ium iodide is sourced from PubChem (CID 141472631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).