1-(4-bromocyclohexyl)-2-(2,6-dimethyl-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridin-1-ium-1-yl)ethanone

C17H30BrN2O+ — CID 163175956

IUPAC1-(4-bromocyclohexyl)-2-(2,6-dimethyl-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridin-1-ium-1-yl)ethanone
SMILESCC1CCC2N(C1)CC(C)[NH+]2CC(=O)C1CCC(Br)CC1
InChIInChI=1S/C17H29BrN2O/c1-12-3-8-17-19(9-12)10-13(2)20(17)11-16(21)14-4-6-15(18)7-5-14/h12-15,17H,3-11H2,1-2H3/p+1
InChIKeySRDCALXRKFOILP-UHFFFAOYSA-O
MW358.34 g/mol
LogP1.85
Rot. Bonds3

About 1-(4-bromocyclohexyl)-2-(2,6-dimethyl-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridin-1-ium-1-yl)ethanone

1-(4-bromocyclohexyl)-2-(2,6-dimethyl-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridin-1-ium-1-yl)ethanone (PubChem CID 163175956) has the molecular formula C17H30BrN2O+ and a molecular weight of 358.34 g/mol. Its IUPAC name is 1-(4-bromocyclohexyl)-2-(2,6-dimethyl-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridin-1-ium-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-bromocyclohexyl)-2-(2,6-dimethyl-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridin-1-ium-1-yl)ethanone
PubChem CID163175956
Molecular FormulaC17H30BrN2O+
Molecular Weight358.34 g/mol
Exact Mass357.15
IUPAC Name1-(4-bromocyclohexyl)-2-(2,6-dimethyl-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridin-1-ium-1-yl)ethanone
SMILESCC1CCC2N(C1)CC(C)[NH+]2CC(=O)C1CCC(Br)CC1
InChIInChI=1S/C17H29BrN2O/c1-12-3-8-17-19(9-12)10-13(2)20(17)11-16(21)14-4-6-15(18)7-5-14/h12-15,17H,3-11H2,1-2H3/p+1
InChIKeySRDCALXRKFOILP-UHFFFAOYSA-O
XLogP1.85
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(4-bromocyclohexyl)-2-(2,6-dimethyl-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridin-1-ium-1-yl)ethanone with MolForge

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Related Compounds

2-(2-amino-5-methylpiperidin-1-ium-1-yl)-1-(4-bromocyclohexyl)ethanone
CID 163131143
1-(4-bromocyclohexyl)-2-(5-ethyl-2-methylpiperidin-1-ium-1-yl)ethanone
CID 163127260
1-(4-chlorocyclohexyl)-2-(2,6-dimethyl-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,2-a]pyridin-1-yl)ethanone
CID 163177031
1-(4-bromocyclohexyl)ethanone
CID 118688836
1-cyclopropyl-2-(3-methylpiperidin-1-yl)ethanone
CID 63914299
1-(4-bromocyclohexyl)-2-(2,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl)ethanone
CID 163149787
1-bromo-4-methylcyclohexane;ethane
CID 91482050
2-(2-amino-4-methylpiperidin-1-ium-1-yl)-1-(4-methylcyclohexyl)ethanone
CID 163182695
1-(4-methylcyclohexyl)pentan-1-one
CID 62621945
1-(4-butanoylcyclohexyl)butan-1-one
CID 21294983
2-cyclopentyl-1-(4-methylcyclohexyl)ethanone
CID 62621954
1-(4-cyclohexylcyclohexyl)-2-(4-methylpiperidin-1-ium-1-yl)ethanone
CID 163145709

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromocyclohexyl)-2-(2,6-dimethyl-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridin-1-ium-1-yl)ethanone?
The IUPAC name of 1-(4-bromocyclohexyl)-2-(2,6-dimethyl-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridin-1-ium-1-yl)ethanone (CID 163175956) is 1-(4-bromocyclohexyl)-2-(2,6-dimethyl-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridin-1-ium-1-yl)ethanone.
What is the SMILES notation for 1-(4-bromocyclohexyl)-2-(2,6-dimethyl-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridin-1-ium-1-yl)ethanone?
The canonical SMILES for 1-(4-bromocyclohexyl)-2-(2,6-dimethyl-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridin-1-ium-1-yl)ethanone is CC1CCC2N(C1)CC(C)[NH+]2CC(=O)C1CCC(Br)CC1.
What is the InChIKey of 1-(4-bromocyclohexyl)-2-(2,6-dimethyl-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridin-1-ium-1-yl)ethanone?
The InChIKey is SRDCALXRKFOILP-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H29BrN2O/c1-12-3-8-17-19(9-12)10-13(2)20(17)11-16(21)14-4-6-15(18)7-5-14/h12-15,17H,3-11H2,1-2H3/p+1.
What are the key properties of 1-(4-bromocyclohexyl)-2-(2,6-dimethyl-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridin-1-ium-1-yl)ethanone?
1-(4-bromocyclohexyl)-2-(2,6-dimethyl-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridin-1-ium-1-yl)ethanone has a molecular weight of 358.34 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromocyclohexyl)-2-(2,6-dimethyl-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridin-1-ium-1-yl)ethanone is sourced from PubChem (CID 163175956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).