3-cyclohexylpropyl 2-(1-methylpiperidin-1-ium-1-yl)acetate

C17H32NO2+ — CID 3122278

IUPAC3-cyclohexylpropyl 2-(1-methylpiperidin-1-ium-1-yl)acetate
SMILESC[N+]1(CC(=O)OCCCC2CCCCC2)CCCCC1
InChIInChI=1S/C17H32NO2/c1-18(12-6-3-7-13-18)15-17(19)20-14-8-11-16-9-4-2-5-10-16/h16H,2-15H2,1H3/q+1
InChIKeyOTNXNCKZCALLJH-UHFFFAOYSA-N
MW282.45 g/mol
LogP3.52
Rot. Bonds6

About 3-cyclohexylpropyl 2-(1-methylpiperidin-1-ium-1-yl)acetate

3-cyclohexylpropyl 2-(1-methylpiperidin-1-ium-1-yl)acetate (PubChem CID 3122278) has the molecular formula C17H32NO2+ and a molecular weight of 282.45 g/mol. Its IUPAC name is 3-cyclohexylpropyl 2-(1-methylpiperidin-1-ium-1-yl)acetate.

Molecular Properties

Compound Name3-cyclohexylpropyl 2-(1-methylpiperidin-1-ium-1-yl)acetate
PubChem CID3122278
Molecular FormulaC17H32NO2+
Molecular Weight282.45 g/mol
Exact Mass282.24
IUPAC Name3-cyclohexylpropyl 2-(1-methylpiperidin-1-ium-1-yl)acetate
SMILESC[N+]1(CC(=O)OCCCC2CCCCC2)CCCCC1
InChIInChI=1S/C17H32NO2/c1-18(12-6-3-7-13-18)15-17(19)20-14-8-11-16-9-4-2-5-10-16/h16H,2-15H2,1H3/q+1
InChIKeyOTNXNCKZCALLJH-UHFFFAOYSA-N
XLogP3.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.45
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-[2-(1-methylpyrrolidin-1-ium-1-yl)acetyl]oxypropyl 2-(1-methylpyrrolidin-1-ium-1-yl)acetate diiodide
CID 146051074
4-cycloheptylbutyl butanoate
CID 54174835
butyl 4-cyclopentylbutanoate
CID 175866077
3,7-dimethyloctyl 2-(1-methylpiperidin-1-ium-1-yl)acetate
CID 3122286
3-cyclooctylpropyl 4-bromobenzoate
CID 123141211
2-cyclohexylethyl 2-aminoacetate
CID 54016535
2-cyclohexylethyl 2-hydroxyacetate
CID 67340221
bis(2-cyclopentylethyl) propanedioate
CID 67140627
5-[3-(1-methylazepan-1-ium-1-yl)propanoyloxy]pentyl 3-(1-methylazepan-1-ium-1-yl)propanoate diiodide
CID 10032608
6-O-(2-cyclohexylethyl) 1-O-propyl hexanedioate
CID 91725827
[(1R,2R,4S)-2,4-dimethylcyclohexyl]methyl 2-(1-methylpiperidin-1-ium-1-yl)acetate
CID 7123650
2-cyclopentylethyl butanoate
CID 142409115

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexylpropyl 2-(1-methylpiperidin-1-ium-1-yl)acetate?
The IUPAC name of 3-cyclohexylpropyl 2-(1-methylpiperidin-1-ium-1-yl)acetate (CID 3122278) is 3-cyclohexylpropyl 2-(1-methylpiperidin-1-ium-1-yl)acetate.
What is the SMILES notation for 3-cyclohexylpropyl 2-(1-methylpiperidin-1-ium-1-yl)acetate?
The canonical SMILES for 3-cyclohexylpropyl 2-(1-methylpiperidin-1-ium-1-yl)acetate is C[N+]1(CC(=O)OCCCC2CCCCC2)CCCCC1.
What is the InChIKey of 3-cyclohexylpropyl 2-(1-methylpiperidin-1-ium-1-yl)acetate?
The InChIKey is OTNXNCKZCALLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32NO2/c1-18(12-6-3-7-13-18)15-17(19)20-14-8-11-16-9-4-2-5-10-16/h16H,2-15H2,1H3/q+1.
What are the key properties of 3-cyclohexylpropyl 2-(1-methylpiperidin-1-ium-1-yl)acetate?
3-cyclohexylpropyl 2-(1-methylpiperidin-1-ium-1-yl)acetate has a molecular weight of 282.45 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexylpropyl 2-(1-methylpiperidin-1-ium-1-yl)acetate is sourced from PubChem (CID 3122278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).