1-cyclohexyl-2-[3-(2-cyclohexyl-2-oxoethyl)imidazol-3-ium-1-yl]ethanone

C19H29N2O2+ — CID 86573428

IUPAC1-cyclohexyl-2-[3-(2-cyclohexyl-2-oxoethyl)imidazol-3-ium-1-yl]ethanone
SMILESO=C(Cn1cc[n+](CC(=O)C2CCCCC2)c1)C1CCCCC1
InChIInChI=1S/C19H29N2O2/c22-18(16-7-3-1-4-8-16)13-20-11-12-21(15-20)14-19(23)17-9-5-2-6-10-17/h11-12,15-17H,1-10,13-14H2/q+1
InChIKeyJQQIFMYAOAUIRT-UHFFFAOYSA-N
MW317.45 g/mol
LogP3.07
Rot. Bonds6

About 1-cyclohexyl-2-[3-(2-cyclohexyl-2-oxoethyl)imidazol-3-ium-1-yl]ethanone

1-cyclohexyl-2-[3-(2-cyclohexyl-2-oxoethyl)imidazol-3-ium-1-yl]ethanone (PubChem CID 86573428) has the molecular formula C19H29N2O2+ and a molecular weight of 317.45 g/mol. Its IUPAC name is 1-cyclohexyl-2-[3-(2-cyclohexyl-2-oxoethyl)imidazol-3-ium-1-yl]ethanone.

Molecular Properties

Compound Name1-cyclohexyl-2-[3-(2-cyclohexyl-2-oxoethyl)imidazol-3-ium-1-yl]ethanone
PubChem CID86573428
Molecular FormulaC19H29N2O2+
Molecular Weight317.45 g/mol
Exact Mass317.22
IUPAC Name1-cyclohexyl-2-[3-(2-cyclohexyl-2-oxoethyl)imidazol-3-ium-1-yl]ethanone
SMILESO=C(Cn1cc[n+](CC(=O)C2CCCCC2)c1)C1CCCCC1
InChIInChI=1S/C19H29N2O2/c22-18(16-7-3-1-4-8-16)13-20-11-12-21(15-20)14-19(23)17-9-5-2-6-10-17/h11-12,15-17H,1-10,13-14H2/q+1
InChIKeyJQQIFMYAOAUIRT-UHFFFAOYSA-N
XLogP3.07
TPSA42.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.45
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-cyclohexyl-2-[3-(2-cyclohexyl-2-oxoethyl)imidazol-3-ium-1-yl]ethanone?
The IUPAC name of 1-cyclohexyl-2-[3-(2-cyclohexyl-2-oxoethyl)imidazol-3-ium-1-yl]ethanone (CID 86573428) is 1-cyclohexyl-2-[3-(2-cyclohexyl-2-oxoethyl)imidazol-3-ium-1-yl]ethanone.
What is the SMILES notation for 1-cyclohexyl-2-[3-(2-cyclohexyl-2-oxoethyl)imidazol-3-ium-1-yl]ethanone?
The canonical SMILES for 1-cyclohexyl-2-[3-(2-cyclohexyl-2-oxoethyl)imidazol-3-ium-1-yl]ethanone is O=C(Cn1cc[n+](CC(=O)C2CCCCC2)c1)C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-[3-(2-cyclohexyl-2-oxoethyl)imidazol-3-ium-1-yl]ethanone?
The InChIKey is JQQIFMYAOAUIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N2O2/c22-18(16-7-3-1-4-8-16)13-20-11-12-21(15-20)14-19(23)17-9-5-2-6-10-17/h11-12,15-17H,1-10,13-14H2/q+1.
What are the key properties of 1-cyclohexyl-2-[3-(2-cyclohexyl-2-oxoethyl)imidazol-3-ium-1-yl]ethanone?
1-cyclohexyl-2-[3-(2-cyclohexyl-2-oxoethyl)imidazol-3-ium-1-yl]ethanone has a molecular weight of 317.45 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[3-(2-cyclohexyl-2-oxoethyl)imidazol-3-ium-1-yl]ethanone is sourced from PubChem (CID 86573428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).