2-(1-methylpiperidin-1-ium-1-yl)ethyl 1-cyclohexylcyclohexane-1-carboxylate

C21H38NO2+ — CID 155804832

IUPAC2-(1-methylpiperidin-1-ium-1-yl)ethyl 1-cyclohexylcyclohexane-1-carboxylate
SMILESC[N+]1(CCOC(=O)C2(C3CCCCC3)CCCCC2)CCCCC1
InChIInChI=1S/C21H38NO2/c1-22(15-9-4-10-16-22)17-18-24-20(23)21(13-7-3-8-14-21)19-11-5-2-6-12-19/h19H,2-18H2,1H3/q+1
InChIKeyQKKNRZCPCKNLKU-UHFFFAOYSA-N
MW336.54 g/mol
LogP4.69
Rot. Bonds5

About 2-(1-methylpiperidin-1-ium-1-yl)ethyl 1-cyclohexylcyclohexane-1-carboxylate

2-(1-methylpiperidin-1-ium-1-yl)ethyl 1-cyclohexylcyclohexane-1-carboxylate (PubChem CID 155804832) has the molecular formula C21H38NO2+ and a molecular weight of 336.54 g/mol. Its IUPAC name is 2-(1-methylpiperidin-1-ium-1-yl)ethyl 1-cyclohexylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name2-(1-methylpiperidin-1-ium-1-yl)ethyl 1-cyclohexylcyclohexane-1-carboxylate
PubChem CID155804832
Molecular FormulaC21H38NO2+
Molecular Weight336.54 g/mol
Exact Mass336.29
IUPAC Name2-(1-methylpiperidin-1-ium-1-yl)ethyl 1-cyclohexylcyclohexane-1-carboxylate
SMILESC[N+]1(CCOC(=O)C2(C3CCCCC3)CCCCC2)CCCCC1
InChIInChI=1S/C21H38NO2/c1-22(15-9-4-10-16-22)17-18-24-20(23)21(13-7-3-8-14-21)19-11-5-2-6-12-19/h19H,2-18H2,1H3/q+1
InChIKeyQKKNRZCPCKNLKU-UHFFFAOYSA-N
XLogP4.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.54
LogP ≤ 54.69
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-methylpiperidin-1-ium-1-yl)ethyl 1-cyclohexylcyclohexane-1-carboxylate?
The IUPAC name of 2-(1-methylpiperidin-1-ium-1-yl)ethyl 1-cyclohexylcyclohexane-1-carboxylate (CID 155804832) is 2-(1-methylpiperidin-1-ium-1-yl)ethyl 1-cyclohexylcyclohexane-1-carboxylate.
What is the SMILES notation for 2-(1-methylpiperidin-1-ium-1-yl)ethyl 1-cyclohexylcyclohexane-1-carboxylate?
The canonical SMILES for 2-(1-methylpiperidin-1-ium-1-yl)ethyl 1-cyclohexylcyclohexane-1-carboxylate is C[N+]1(CCOC(=O)C2(C3CCCCC3)CCCCC2)CCCCC1.
What is the InChIKey of 2-(1-methylpiperidin-1-ium-1-yl)ethyl 1-cyclohexylcyclohexane-1-carboxylate?
The InChIKey is QKKNRZCPCKNLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38NO2/c1-22(15-9-4-10-16-22)17-18-24-20(23)21(13-7-3-8-14-21)19-11-5-2-6-12-19/h19H,2-18H2,1H3/q+1.
What are the key properties of 2-(1-methylpiperidin-1-ium-1-yl)ethyl 1-cyclohexylcyclohexane-1-carboxylate?
2-(1-methylpiperidin-1-ium-1-yl)ethyl 1-cyclohexylcyclohexane-1-carboxylate has a molecular weight of 336.54 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpiperidin-1-ium-1-yl)ethyl 1-cyclohexylcyclohexane-1-carboxylate is sourced from PubChem (CID 155804832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).