1,3-diethyl-2-methylbenzimidazol-3-ium iodide

C12H17IN2 — CID 2817745

IUPAC1,3-diethyl-2-methylbenzimidazol-3-ium iodide
SMILESCCn1c(C)[n+](CC)c2ccccc21.[I-]
InChIInChI=1S/C12H17N2.HI/c1-4-13-10(3)14(5-2)12-9-7-6-8-11(12)13;/h6-9H,4-5H2,1-3H3;1H/q+1;/p-1
InChIKeyWKQCGXLQRWJKOK-UHFFFAOYSA-M
MW316.19 g/mol
LogP-0.72
Rot. Bonds2

About 1,3-diethyl-2-methylbenzimidazol-3-ium iodide

1,3-diethyl-2-methylbenzimidazol-3-ium iodide (PubChem CID 2817745) has the molecular formula C12H17IN2 and a molecular weight of 316.19 g/mol. Its IUPAC name is 1,3-diethyl-2-methylbenzimidazol-3-ium iodide.

Molecular Properties

Compound Name1,3-diethyl-2-methylbenzimidazol-3-ium iodide
PubChem CID2817745
Molecular FormulaC12H17IN2
Molecular Weight316.19 g/mol
Exact Mass316.04
IUPAC Name1,3-diethyl-2-methylbenzimidazol-3-ium iodide
SMILESCCn1c(C)[n+](CC)c2ccccc21.[I-]
InChIInChI=1S/C12H17N2.HI/c1-4-13-10(3)14(5-2)12-9-7-6-8-11(12)13;/h6-9H,4-5H2,1-3H3;1H/q+1;/p-1
InChIKeyWKQCGXLQRWJKOK-UHFFFAOYSA-M
XLogP-0.72
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.19
LogP ≤ 5-0.72
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-diethyl-2-methylbenzimidazol-3-ium iodide?
The IUPAC name of 1,3-diethyl-2-methylbenzimidazol-3-ium iodide (CID 2817745) is 1,3-diethyl-2-methylbenzimidazol-3-ium iodide.
What is the SMILES notation for 1,3-diethyl-2-methylbenzimidazol-3-ium iodide?
The canonical SMILES for 1,3-diethyl-2-methylbenzimidazol-3-ium iodide is CCn1c(C)[n+](CC)c2ccccc21.[I-].
What is the InChIKey of 1,3-diethyl-2-methylbenzimidazol-3-ium iodide?
The InChIKey is WKQCGXLQRWJKOK-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H17N2.HI/c1-4-13-10(3)14(5-2)12-9-7-6-8-11(12)13;/h6-9H,4-5H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1,3-diethyl-2-methylbenzimidazol-3-ium iodide?
1,3-diethyl-2-methylbenzimidazol-3-ium iodide has a molecular weight of 316.19 g/mol, XLogP of -0.72, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-2-methylbenzimidazol-3-ium iodide is sourced from PubChem (CID 2817745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).