1-(azepan-1-yl)-2-(2,3-dimethylimidazol-3-ium-1-yl)ethanone

C13H22N3O+ — CID 21079086

IUPAC1-(azepan-1-yl)-2-(2,3-dimethylimidazol-3-ium-1-yl)ethanone
SMILESCc1n(CC(=O)N2CCCCCC2)cc[n+]1C
InChIInChI=1S/C13H22N3O/c1-12-14(2)9-10-16(12)11-13(17)15-7-5-3-4-6-8-15/h9-10H,3-8,11H2,1-2H3/q+1
InChIKeyMCOVXPIHEXBVFE-UHFFFAOYSA-N
MW236.34 g/mol
LogP1.02
Rot. Bonds2

About 1-(azepan-1-yl)-2-(2,3-dimethylimidazol-3-ium-1-yl)ethanone

1-(azepan-1-yl)-2-(2,3-dimethylimidazol-3-ium-1-yl)ethanone (PubChem CID 21079086) has the molecular formula C13H22N3O+ and a molecular weight of 236.34 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(2,3-dimethylimidazol-3-ium-1-yl)ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(2,3-dimethylimidazol-3-ium-1-yl)ethanone
PubChem CID21079086
Molecular FormulaC13H22N3O+
Molecular Weight236.34 g/mol
Exact Mass236.18
IUPAC Name1-(azepan-1-yl)-2-(2,3-dimethylimidazol-3-ium-1-yl)ethanone
SMILESCc1n(CC(=O)N2CCCCCC2)cc[n+]1C
InChIInChI=1S/C13H22N3O/c1-12-14(2)9-10-16(12)11-13(17)15-7-5-3-4-6-8-15/h9-10H,3-8,11H2,1-2H3/q+1
InChIKeyMCOVXPIHEXBVFE-UHFFFAOYSA-N
XLogP1.02
TPSA29.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 51.02
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-(azepan-1-yl)-2-(2,3-dimethylimidazol-3-ium-1-yl)ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-(2,3-dimethylimidazol-3-ium-1-yl)ethanone (CID 21079086) is 1-(azepan-1-yl)-2-(2,3-dimethylimidazol-3-ium-1-yl)ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-(2,3-dimethylimidazol-3-ium-1-yl)ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-(2,3-dimethylimidazol-3-ium-1-yl)ethanone is Cc1n(CC(=O)N2CCCCCC2)cc[n+]1C.
What is the InChIKey of 1-(azepan-1-yl)-2-(2,3-dimethylimidazol-3-ium-1-yl)ethanone?
The InChIKey is MCOVXPIHEXBVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N3O/c1-12-14(2)9-10-16(12)11-13(17)15-7-5-3-4-6-8-15/h9-10H,3-8,11H2,1-2H3/q+1.
What are the key properties of 1-(azepan-1-yl)-2-(2,3-dimethylimidazol-3-ium-1-yl)ethanone?
1-(azepan-1-yl)-2-(2,3-dimethylimidazol-3-ium-1-yl)ethanone has a molecular weight of 236.34 g/mol, XLogP of 1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-(2,3-dimethylimidazol-3-ium-1-yl)ethanone is sourced from PubChem (CID 21079086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).