[2-(1-methyl-4-phenylpiperidin-1-ium-1-yl)cyclohexyl] acetate

C20H30NO2+ — CID 15925846

IUPAC[2-(1-methyl-4-phenylpiperidin-1-ium-1-yl)cyclohexyl] acetate
SMILESCC(=O)OC1CCCCC1[N+]1(C)CCC(c2ccccc2)CC1
InChIInChI=1S/C20H30NO2/c1-16(22)23-20-11-7-6-10-19(20)21(2)14-12-18(13-15-21)17-8-4-3-5-9-17/h3-5,8-9,18-20H,6-7,10-15H2,1-2H3/q+1
InChIKeyFWAOTPDCPOLQQM-UHFFFAOYSA-N
MW316.47 g/mol
LogP3.88
Rot. Bonds3

About [2-(1-methyl-4-phenylpiperidin-1-ium-1-yl)cyclohexyl] acetate

[2-(1-methyl-4-phenylpiperidin-1-ium-1-yl)cyclohexyl] acetate (PubChem CID 15925846) has the molecular formula C20H30NO2+ and a molecular weight of 316.47 g/mol. Its IUPAC name is [2-(1-methyl-4-phenylpiperidin-1-ium-1-yl)cyclohexyl] acetate.

Molecular Properties

Compound Name[2-(1-methyl-4-phenylpiperidin-1-ium-1-yl)cyclohexyl] acetate
PubChem CID15925846
Molecular FormulaC20H30NO2+
Molecular Weight316.47 g/mol
Exact Mass316.23
IUPAC Name[2-(1-methyl-4-phenylpiperidin-1-ium-1-yl)cyclohexyl] acetate
SMILESCC(=O)OC1CCCCC1[N+]1(C)CCC(c2ccccc2)CC1
InChIInChI=1S/C20H30NO2/c1-16(22)23-20-11-7-6-10-19(20)21(2)14-12-18(13-15-21)17-8-4-3-5-9-17/h3-5,8-9,18-20H,6-7,10-15H2,1-2H3/q+1
InChIKeyFWAOTPDCPOLQQM-UHFFFAOYSA-N
XLogP3.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(1-methyl-4-phenylpiperidin-1-ium-1-yl)cyclohexyl] acetate?
The IUPAC name of [2-(1-methyl-4-phenylpiperidin-1-ium-1-yl)cyclohexyl] acetate (CID 15925846) is [2-(1-methyl-4-phenylpiperidin-1-ium-1-yl)cyclohexyl] acetate.
What is the SMILES notation for [2-(1-methyl-4-phenylpiperidin-1-ium-1-yl)cyclohexyl] acetate?
The canonical SMILES for [2-(1-methyl-4-phenylpiperidin-1-ium-1-yl)cyclohexyl] acetate is CC(=O)OC1CCCCC1[N+]1(C)CCC(c2ccccc2)CC1.
What is the InChIKey of [2-(1-methyl-4-phenylpiperidin-1-ium-1-yl)cyclohexyl] acetate?
The InChIKey is FWAOTPDCPOLQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30NO2/c1-16(22)23-20-11-7-6-10-19(20)21(2)14-12-18(13-15-21)17-8-4-3-5-9-17/h3-5,8-9,18-20H,6-7,10-15H2,1-2H3/q+1.
What are the key properties of [2-(1-methyl-4-phenylpiperidin-1-ium-1-yl)cyclohexyl] acetate?
[2-(1-methyl-4-phenylpiperidin-1-ium-1-yl)cyclohexyl] acetate has a molecular weight of 316.47 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-methyl-4-phenylpiperidin-1-ium-1-yl)cyclohexyl] acetate is sourced from PubChem (CID 15925846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).