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

C9H17N2+ — CID 2734168

IUPAC1-butyl-2,3-dimethylimidazol-3-ium
SMILESCCCCn1cc[n+](C)c1C
InChIInChI=1S/C9H17N2/c1-4-5-6-11-8-7-10(3)9(11)2/h7-8H,4-6H2,1-3H3/q+1
InChIKeyXUAXVBUVQVRIIQ-UHFFFAOYSA-N
MW153.25 g/mol
LogP1.42
Rot. Bonds3

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

1-butyl-2,3-dimethylimidazol-3-ium (PubChem CID 2734168) has the molecular formula C9H17N2+ and a molecular weight of 153.25 g/mol. Its IUPAC name is 1-butyl-2,3-dimethylimidazol-3-ium.

Molecular Properties

Compound Name1-butyl-2,3-dimethylimidazol-3-ium
PubChem CID2734168
Molecular FormulaC9H17N2+
Molecular Weight153.25 g/mol
Exact Mass153.14
IUPAC Name1-butyl-2,3-dimethylimidazol-3-ium
SMILESCCCCn1cc[n+](C)c1C
InChIInChI=1S/C9H17N2/c1-4-5-6-11-8-7-10(3)9(11)2/h7-8H,4-6H2,1-3H3/q+1
InChIKeyXUAXVBUVQVRIIQ-UHFFFAOYSA-N
XLogP1.42
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.25
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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?
The IUPAC name of 1-butyl-2,3-dimethylimidazol-3-ium (CID 2734168) is 1-butyl-2,3-dimethylimidazol-3-ium.
What is the SMILES notation for 1-butyl-2,3-dimethylimidazol-3-ium?
The canonical SMILES for 1-butyl-2,3-dimethylimidazol-3-ium is CCCCn1cc[n+](C)c1C.
What is the InChIKey of 1-butyl-2,3-dimethylimidazol-3-ium?
The InChIKey is XUAXVBUVQVRIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N2/c1-4-5-6-11-8-7-10(3)9(11)2/h7-8H,4-6H2,1-3H3/q+1.
What are the key properties of 1-butyl-2,3-dimethylimidazol-3-ium?
1-butyl-2,3-dimethylimidazol-3-ium has a molecular weight of 153.25 g/mol, XLogP of 1.42, 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 is sourced from PubChem (CID 2734168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).