1-butyl-1-ethenylimidazol-1-ium

C9H15N2+ — CID 18920687

IUPAC1-butyl-1-ethenylimidazol-1-ium
SMILESC=C[N+]1(CCCC)C=CN=C1
InChIInChI=1S/C9H15N2/c1-3-5-7-11(4-2)8-6-10-9-11/h4,6,8-9H,2-3,5,7H2,1H3/q+1
InChIKeyJIHTXOICICRFHY-UHFFFAOYSA-N
MW151.23 g/mol
LogP2.26
Rot. Bonds4

About 1-butyl-1-ethenylimidazol-1-ium

1-butyl-1-ethenylimidazol-1-ium (PubChem CID 18920687) has the molecular formula C9H15N2+ and a molecular weight of 151.23 g/mol. Its IUPAC name is 1-butyl-1-ethenylimidazol-1-ium.

Molecular Properties

Compound Name1-butyl-1-ethenylimidazol-1-ium
PubChem CID18920687
Molecular FormulaC9H15N2+
Molecular Weight151.23 g/mol
Exact Mass151.12
IUPAC Name1-butyl-1-ethenylimidazol-1-ium
SMILESC=C[N+]1(CCCC)C=CN=C1
InChIInChI=1S/C9H15N2/c1-3-5-7-11(4-2)8-6-10-9-11/h4,6,8-9H,2-3,5,7H2,1H3/q+1
InChIKeyJIHTXOICICRFHY-UHFFFAOYSA-N
XLogP2.26
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.23
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-ethenylimidazol-1-ium?
The IUPAC name of 1-butyl-1-ethenylimidazol-1-ium (CID 18920687) is 1-butyl-1-ethenylimidazol-1-ium.
What is the SMILES notation for 1-butyl-1-ethenylimidazol-1-ium?
The canonical SMILES for 1-butyl-1-ethenylimidazol-1-ium is C=C[N+]1(CCCC)C=CN=C1.
What is the InChIKey of 1-butyl-1-ethenylimidazol-1-ium?
The InChIKey is JIHTXOICICRFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N2/c1-3-5-7-11(4-2)8-6-10-9-11/h4,6,8-9H,2-3,5,7H2,1H3/q+1.
What are the key properties of 1-butyl-1-ethenylimidazol-1-ium?
1-butyl-1-ethenylimidazol-1-ium has a molecular weight of 151.23 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-ethenylimidazol-1-ium is sourced from PubChem (CID 18920687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).