1-[(1S,2S)-2-(3-butylimidazol-3-ium-1-yl)cyclohexyl]ethanone

C15H25N2O+ — CID 123826226

IUPAC1-[(1S,2S)-2-(3-butylimidazol-3-ium-1-yl)cyclohexyl]ethanone
SMILESCCCC[n+]1ccn([C@H]2CCCC[C@@H]2C(C)=O)c1
InChIInChI=1S/C15H25N2O/c1-3-4-9-16-10-11-17(12-16)15-8-6-5-7-14(15)13(2)18/h10-12,14-15H,3-9H2,1-2H3/q+1/t14-,15+/m1/s1
InChIKeyBVSRTSMNBYFZQZ-CABCVRRESA-N
MW249.38 g/mol
LogP2.90
Rot. Bonds5

About 1-[(1S,2S)-2-(3-butylimidazol-3-ium-1-yl)cyclohexyl]ethanone

1-[(1S,2S)-2-(3-butylimidazol-3-ium-1-yl)cyclohexyl]ethanone (PubChem CID 123826226) has the molecular formula C15H25N2O+ and a molecular weight of 249.38 g/mol. Its IUPAC name is 1-[(1S,2S)-2-(3-butylimidazol-3-ium-1-yl)cyclohexyl]ethanone.

Molecular Properties

Compound Name1-[(1S,2S)-2-(3-butylimidazol-3-ium-1-yl)cyclohexyl]ethanone
PubChem CID123826226
Molecular FormulaC15H25N2O+
Molecular Weight249.38 g/mol
Exact Mass249.20
IUPAC Name1-[(1S,2S)-2-(3-butylimidazol-3-ium-1-yl)cyclohexyl]ethanone
SMILESCCCC[n+]1ccn([C@H]2CCCC[C@@H]2C(C)=O)c1
InChIInChI=1S/C15H25N2O/c1-3-4-9-16-10-11-17(12-16)15-8-6-5-7-14(15)13(2)18/h10-12,14-15H,3-9H2,1-2H3/q+1/t14-,15+/m1/s1
InChIKeyBVSRTSMNBYFZQZ-CABCVRRESA-N
XLogP2.90
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[(1S,2S)-2-(3-butylimidazol-3-ium-1-yl)cyclohexyl]ethanone?
The IUPAC name of 1-[(1S,2S)-2-(3-butylimidazol-3-ium-1-yl)cyclohexyl]ethanone (CID 123826226) is 1-[(1S,2S)-2-(3-butylimidazol-3-ium-1-yl)cyclohexyl]ethanone.
What is the SMILES notation for 1-[(1S,2S)-2-(3-butylimidazol-3-ium-1-yl)cyclohexyl]ethanone?
The canonical SMILES for 1-[(1S,2S)-2-(3-butylimidazol-3-ium-1-yl)cyclohexyl]ethanone is CCCC[n+]1ccn([C@H]2CCCC[C@@H]2C(C)=O)c1.
What is the InChIKey of 1-[(1S,2S)-2-(3-butylimidazol-3-ium-1-yl)cyclohexyl]ethanone?
The InChIKey is BVSRTSMNBYFZQZ-CABCVRRESA-N. The full InChI is InChI=1S/C15H25N2O/c1-3-4-9-16-10-11-17(12-16)15-8-6-5-7-14(15)13(2)18/h10-12,14-15H,3-9H2,1-2H3/q+1/t14-,15+/m1/s1.
What are the key properties of 1-[(1S,2S)-2-(3-butylimidazol-3-ium-1-yl)cyclohexyl]ethanone?
1-[(1S,2S)-2-(3-butylimidazol-3-ium-1-yl)cyclohexyl]ethanone has a molecular weight of 249.38 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-2-(3-butylimidazol-3-ium-1-yl)cyclohexyl]ethanone is sourced from PubChem (CID 123826226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).