2-piperidin-1-ium-1-ylethyl 1-cyclohexylcyclohexane-1-carboxylate chloride

C20H36ClNO2 — CID 21787

IUPAC2-piperidin-1-ium-1-ylethyl 1-cyclohexylcyclohexane-1-carboxylate chloride
SMILESO=C(OCC[NH+]1CCCCC1)C1(C2CCCCC2)CCCCC1.[Cl-]
InChIInChI=1S/C20H35NO2.ClH/c22-19(23-17-16-21-14-8-3-9-15-21)20(12-6-2-7-13-20)18-10-4-1-5-11-18;/h18H,1-17H2;1H
InChIKeyAQFATCCHOXBYNK-UHFFFAOYSA-N
MW357.97 g/mol
LogP0.13
Rot. Bonds5

About 2-piperidin-1-ium-1-ylethyl 1-cyclohexylcyclohexane-1-carboxylate chloride

2-piperidin-1-ium-1-ylethyl 1-cyclohexylcyclohexane-1-carboxylate chloride (PubChem CID 21787) has the molecular formula C20H36ClNO2 and a molecular weight of 357.97 g/mol. Its IUPAC name is 2-piperidin-1-ium-1-ylethyl 1-cyclohexylcyclohexane-1-carboxylate chloride.

Molecular Properties

Compound Name2-piperidin-1-ium-1-ylethyl 1-cyclohexylcyclohexane-1-carboxylate chloride
PubChem CID21787
Molecular FormulaC20H36ClNO2
Molecular Weight357.97 g/mol
Exact Mass357.24
IUPAC Name2-piperidin-1-ium-1-ylethyl 1-cyclohexylcyclohexane-1-carboxylate chloride
SMILESO=C(OCC[NH+]1CCCCC1)C1(C2CCCCC2)CCCCC1.[Cl-]
InChIInChI=1S/C20H35NO2.ClH/c22-19(23-17-16-21-14-8-3-9-15-21)20(12-6-2-7-13-20)18-10-4-1-5-11-18;/h18H,1-17H2;1H
InChIKeyAQFATCCHOXBYNK-UHFFFAOYSA-N
XLogP0.13
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.97
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ium-1-ylethyl 1-cyclohexylcyclohexane-1-carboxylate chloride?
The IUPAC name of 2-piperidin-1-ium-1-ylethyl 1-cyclohexylcyclohexane-1-carboxylate chloride (CID 21787) is 2-piperidin-1-ium-1-ylethyl 1-cyclohexylcyclohexane-1-carboxylate chloride.
What is the SMILES notation for 2-piperidin-1-ium-1-ylethyl 1-cyclohexylcyclohexane-1-carboxylate chloride?
The canonical SMILES for 2-piperidin-1-ium-1-ylethyl 1-cyclohexylcyclohexane-1-carboxylate chloride is O=C(OCC[NH+]1CCCCC1)C1(C2CCCCC2)CCCCC1.[Cl-].
What is the InChIKey of 2-piperidin-1-ium-1-ylethyl 1-cyclohexylcyclohexane-1-carboxylate chloride?
The InChIKey is AQFATCCHOXBYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO2.ClH/c22-19(23-17-16-21-14-8-3-9-15-21)20(12-6-2-7-13-20)18-10-4-1-5-11-18;/h18H,1-17H2;1H.
What are the key properties of 2-piperidin-1-ium-1-ylethyl 1-cyclohexylcyclohexane-1-carboxylate chloride?
2-piperidin-1-ium-1-ylethyl 1-cyclohexylcyclohexane-1-carboxylate chloride has a molecular weight of 357.97 g/mol, XLogP of 0.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ium-1-ylethyl 1-cyclohexylcyclohexane-1-carboxylate chloride is sourced from PubChem (CID 21787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).