1,3-dimethyl-2-(4-methylphenyl)benzimidazol-3-ium iodide

C16H17IN2 — CID 18590552

IUPAC1,3-dimethyl-2-(4-methylphenyl)benzimidazol-3-ium iodide
SMILESCc1ccc(-c2n(C)c3ccccc3[n+]2C)cc1.[I-]
InChIInChI=1S/C16H17N2.HI/c1-12-8-10-13(11-9-12)16-17(2)14-6-4-5-7-15(14)18(16)3;/h4-11H,1-3H3;1H/q+1;/p-1
InChIKeyCESWWKXLDUDFNN-UHFFFAOYSA-M
MW364.23 g/mol
LogP-0.02
Rot. Bonds1

About 1,3-dimethyl-2-(4-methylphenyl)benzimidazol-3-ium iodide

1,3-dimethyl-2-(4-methylphenyl)benzimidazol-3-ium iodide (PubChem CID 18590552) has the molecular formula C16H17IN2 and a molecular weight of 364.23 g/mol. Its IUPAC name is 1,3-dimethyl-2-(4-methylphenyl)benzimidazol-3-ium iodide.

Molecular Properties

Compound Name1,3-dimethyl-2-(4-methylphenyl)benzimidazol-3-ium iodide
PubChem CID18590552
Molecular FormulaC16H17IN2
Molecular Weight364.23 g/mol
Exact Mass364.04
IUPAC Name1,3-dimethyl-2-(4-methylphenyl)benzimidazol-3-ium iodide
SMILESCc1ccc(-c2n(C)c3ccccc3[n+]2C)cc1.[I-]
InChIInChI=1S/C16H17N2.HI/c1-12-8-10-13(11-9-12)16-17(2)14-6-4-5-7-15(14)18(16)3;/h4-11H,1-3H3;1H/q+1;/p-1
InChIKeyCESWWKXLDUDFNN-UHFFFAOYSA-M
XLogP-0.02
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.23
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1,3-dimethyl-2-(4-methylphenyl)benzimidazol-3-ium iodide?
The IUPAC name of 1,3-dimethyl-2-(4-methylphenyl)benzimidazol-3-ium iodide (CID 18590552) is 1,3-dimethyl-2-(4-methylphenyl)benzimidazol-3-ium iodide.
What is the SMILES notation for 1,3-dimethyl-2-(4-methylphenyl)benzimidazol-3-ium iodide?
The canonical SMILES for 1,3-dimethyl-2-(4-methylphenyl)benzimidazol-3-ium iodide is Cc1ccc(-c2n(C)c3ccccc3[n+]2C)cc1.[I-].
What is the InChIKey of 1,3-dimethyl-2-(4-methylphenyl)benzimidazol-3-ium iodide?
The InChIKey is CESWWKXLDUDFNN-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H17N2.HI/c1-12-8-10-13(11-9-12)16-17(2)14-6-4-5-7-15(14)18(16)3;/h4-11H,1-3H3;1H/q+1;/p-1.
What are the key properties of 1,3-dimethyl-2-(4-methylphenyl)benzimidazol-3-ium iodide?
1,3-dimethyl-2-(4-methylphenyl)benzimidazol-3-ium iodide has a molecular weight of 364.23 g/mol, XLogP of -0.02, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2-(4-methylphenyl)benzimidazol-3-ium iodide is sourced from PubChem (CID 18590552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).