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

C9H17IN2 — CID 11832800

IUPAC1-butyl-2,3-dimethylimidazol-3-ium iodide
SMILESCCCCn1cc[n+](C)c1C.[I-]
InChIInChI=1S/C9H17N2.HI/c1-4-5-6-11-8-7-10(3)9(11)2;/h7-8H,4-6H2,1-3H3;1H/q+1;/p-1
InChIKeyYUCVYVCYVDQICM-UHFFFAOYSA-M
MW280.15 g/mol
LogP-1.57
Rot. Bonds3

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

1-butyl-2,3-dimethylimidazol-3-ium iodide (PubChem CID 11832800) has the molecular formula C9H17IN2 and a molecular weight of 280.15 g/mol. Its IUPAC name is 1-butyl-2,3-dimethylimidazol-3-ium iodide.

Molecular Properties

Compound Name1-butyl-2,3-dimethylimidazol-3-ium iodide
PubChem CID11832800
Molecular FormulaC9H17IN2
Molecular Weight280.15 g/mol
Exact Mass280.04
IUPAC Name1-butyl-2,3-dimethylimidazol-3-ium iodide
SMILESCCCCn1cc[n+](C)c1C.[I-]
InChIInChI=1S/C9H17N2.HI/c1-4-5-6-11-8-7-10(3)9(11)2;/h7-8H,4-6H2,1-3H3;1H/q+1;/p-1
InChIKeyYUCVYVCYVDQICM-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 ≤ 500280.15
LogP ≤ 5-1.57
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-butyl-2,3-dimethylimidazol-3-ium iodide?
The IUPAC name of 1-butyl-2,3-dimethylimidazol-3-ium iodide (CID 11832800) is 1-butyl-2,3-dimethylimidazol-3-ium iodide.
What is the SMILES notation for 1-butyl-2,3-dimethylimidazol-3-ium iodide?
The canonical SMILES for 1-butyl-2,3-dimethylimidazol-3-ium iodide is CCCCn1cc[n+](C)c1C.[I-].
What is the InChIKey of 1-butyl-2,3-dimethylimidazol-3-ium iodide?
The InChIKey is YUCVYVCYVDQICM-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H17N2.HI/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 iodide?
1-butyl-2,3-dimethylimidazol-3-ium iodide has a molecular weight of 280.15 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 iodide is sourced from PubChem (CID 11832800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).