1-butyl-1-propylimidazol-1-ium

C10H19N2+ — CID 18377230

IUPAC1-butyl-1-propylimidazol-1-ium
SMILESCCCC[N+]1(CCC)C=CN=C1
InChIInChI=1S/C10H19N2/c1-3-5-8-12(7-4-2)9-6-11-10-12/h6,9-10H,3-5,7-8H2,1-2H3/q+1
InChIKeyODRHHBJRWDEQCY-UHFFFAOYSA-N
MW167.28 g/mol
LogP2.53
Rot. Bonds5

About 1-butyl-1-propylimidazol-1-ium

1-butyl-1-propylimidazol-1-ium (PubChem CID 18377230) has the molecular formula C10H19N2+ and a molecular weight of 167.28 g/mol. Its IUPAC name is 1-butyl-1-propylimidazol-1-ium.

Molecular Properties

Compound Name1-butyl-1-propylimidazol-1-ium
PubChem CID18377230
Molecular FormulaC10H19N2+
Molecular Weight167.28 g/mol
Exact Mass167.15
IUPAC Name1-butyl-1-propylimidazol-1-ium
SMILESCCCC[N+]1(CCC)C=CN=C1
InChIInChI=1S/C10H19N2/c1-3-5-8-12(7-4-2)9-6-11-10-12/h6,9-10H,3-5,7-8H2,1-2H3/q+1
InChIKeyODRHHBJRWDEQCY-UHFFFAOYSA-N
XLogP2.53
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.28
LogP ≤ 52.53
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-propylimidazol-1-ium?
The IUPAC name of 1-butyl-1-propylimidazol-1-ium (CID 18377230) is 1-butyl-1-propylimidazol-1-ium.
What is the SMILES notation for 1-butyl-1-propylimidazol-1-ium?
The canonical SMILES for 1-butyl-1-propylimidazol-1-ium is CCCC[N+]1(CCC)C=CN=C1.
What is the InChIKey of 1-butyl-1-propylimidazol-1-ium?
The InChIKey is ODRHHBJRWDEQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N2/c1-3-5-8-12(7-4-2)9-6-11-10-12/h6,9-10H,3-5,7-8H2,1-2H3/q+1.
What are the key properties of 1-butyl-1-propylimidazol-1-ium?
1-butyl-1-propylimidazol-1-ium has a molecular weight of 167.28 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-propylimidazol-1-ium is sourced from PubChem (CID 18377230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).