1-butyl-2,3-dimethylimidazol-3-ium chloride

C9H17ClN2 — CID 2734167

IUPAC1-butyl-2,3-dimethylimidazol-3-ium chloride
SMILESCCCCn1cc[n+](C)c1C.[Cl-]
InChIInChI=1S/C9H17N2.ClH/c1-4-5-6-11-8-7-10(3)9(11)2;/h7-8H,4-6H2,1-3H3;1H/q+1;/p-1
InChIKeyHHHYPTORQNESCU-UHFFFAOYSA-M
MW188.70 g/mol
LogP-1.57
Rot. Bonds3

About 1-butyl-2,3-dimethylimidazol-3-ium chloride

1-butyl-2,3-dimethylimidazol-3-ium chloride (PubChem CID 2734167) has the molecular formula C9H17ClN2 and a molecular weight of 188.70 g/mol. Its IUPAC name is 1-butyl-2,3-dimethylimidazol-3-ium chloride.

Molecular Properties

Compound Name1-butyl-2,3-dimethylimidazol-3-ium chloride
PubChem CID2734167
Molecular FormulaC9H17ClN2
Molecular Weight188.70 g/mol
Exact Mass188.11
IUPAC Name1-butyl-2,3-dimethylimidazol-3-ium chloride
SMILESCCCCn1cc[n+](C)c1C.[Cl-]
InChIInChI=1S/C9H17N2.ClH/c1-4-5-6-11-8-7-10(3)9(11)2;/h7-8H,4-6H2,1-3H3;1H/q+1;/p-1
InChIKeyHHHYPTORQNESCU-UHFFFAOYSA-M
XLogP-1.57
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.70
LogP ≤ 5-1.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-butyl-2,3-dimethylimidazol-3-ium chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2,3-dimethylimidazol-3-ium chloride?
The IUPAC name of 1-butyl-2,3-dimethylimidazol-3-ium chloride (CID 2734167) is 1-butyl-2,3-dimethylimidazol-3-ium chloride.
What is the SMILES notation for 1-butyl-2,3-dimethylimidazol-3-ium chloride?
The canonical SMILES for 1-butyl-2,3-dimethylimidazol-3-ium chloride is CCCCn1cc[n+](C)c1C.[Cl-].
What is the InChIKey of 1-butyl-2,3-dimethylimidazol-3-ium chloride?
The InChIKey is HHHYPTORQNESCU-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H17N2.ClH/c1-4-5-6-11-8-7-10(3)9(11)2;/h7-8H,4-6H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1-butyl-2,3-dimethylimidazol-3-ium chloride?
1-butyl-2,3-dimethylimidazol-3-ium chloride has a molecular weight of 188.70 g/mol, XLogP of -1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2,3-dimethylimidazol-3-ium chloride is sourced from PubChem (CID 2734167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).