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

C21H38INO2 — CID 155804831

IUPAC2-(1-methylpiperidin-1-ium-1-yl)ethyl 1-cyclohexylcyclohexane-1-carboxylate iodide
SMILESC[N+]1(CCOC(=O)C2(C3CCCCC3)CCCCC2)CCCCC1.[I-]
InChIInChI=1S/C21H38NO2.HI/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;1H/q+1;/p-1
InChIKeyCDNWPSDGTMQDSK-UHFFFAOYSA-M
MW463.44 g/mol
LogP1.69
Rot. Bonds5

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

2-(1-methylpiperidin-1-ium-1-yl)ethyl 1-cyclohexylcyclohexane-1-carboxylate iodide (PubChem CID 155804831) has the molecular formula C21H38INO2 and a molecular weight of 463.44 g/mol. Its IUPAC name is 2-(1-methylpiperidin-1-ium-1-yl)ethyl 1-cyclohexylcyclohexane-1-carboxylate iodide.

Molecular Properties

Compound Name2-(1-methylpiperidin-1-ium-1-yl)ethyl 1-cyclohexylcyclohexane-1-carboxylate iodide
PubChem CID155804831
Molecular FormulaC21H38INO2
Molecular Weight463.44 g/mol
Exact Mass463.19
IUPAC Name2-(1-methylpiperidin-1-ium-1-yl)ethyl 1-cyclohexylcyclohexane-1-carboxylate iodide
SMILESC[N+]1(CCOC(=O)C2(C3CCCCC3)CCCCC2)CCCCC1.[I-]
InChIInChI=1S/C21H38NO2.HI/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;1H/q+1;/p-1
InChIKeyCDNWPSDGTMQDSK-UHFFFAOYSA-M
XLogP1.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.44
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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 iodide?
The IUPAC name of 2-(1-methylpiperidin-1-ium-1-yl)ethyl 1-cyclohexylcyclohexane-1-carboxylate iodide (CID 155804831) is 2-(1-methylpiperidin-1-ium-1-yl)ethyl 1-cyclohexylcyclohexane-1-carboxylate iodide.
What is the SMILES notation for 2-(1-methylpiperidin-1-ium-1-yl)ethyl 1-cyclohexylcyclohexane-1-carboxylate iodide?
The canonical SMILES for 2-(1-methylpiperidin-1-ium-1-yl)ethyl 1-cyclohexylcyclohexane-1-carboxylate iodide is C[N+]1(CCOC(=O)C2(C3CCCCC3)CCCCC2)CCCCC1.[I-].
What is the InChIKey of 2-(1-methylpiperidin-1-ium-1-yl)ethyl 1-cyclohexylcyclohexane-1-carboxylate iodide?
The InChIKey is CDNWPSDGTMQDSK-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H38NO2.HI/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;1H/q+1;/p-1.
What are the key properties of 2-(1-methylpiperidin-1-ium-1-yl)ethyl 1-cyclohexylcyclohexane-1-carboxylate iodide?
2-(1-methylpiperidin-1-ium-1-yl)ethyl 1-cyclohexylcyclohexane-1-carboxylate iodide has a molecular weight of 463.44 g/mol, XLogP of 1.69, 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 iodide is sourced from PubChem (CID 155804831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).