(1,1-dimethylpiperidin-1-ium-4-yl) 2-(4-chlorophenyl)-2-piperidin-1-ylpropanoate

C21H32ClN2O2+ — CID 24988642

IUPAC(1,1-dimethylpiperidin-1-ium-4-yl) 2-(4-chlorophenyl)-2-piperidin-1-ylpropanoate
SMILESCC(C(=O)OC1CC[N+](C)(C)CC1)(c1ccc(Cl)cc1)N1CCCCC1
InChIInChI=1S/C21H32ClN2O2/c1-21(23-13-5-4-6-14-23,17-7-9-18(22)10-8-17)20(25)26-19-11-15-24(2,3)16-12-19/h7-10,19H,4-6,11-16H2,1-3H3/q+1
InChIKeyTXMQKSRNNXQQRH-UHFFFAOYSA-N
MW379.95 g/mol
LogP3.82
Rot. Bonds4

About (1,1-dimethylpiperidin-1-ium-4-yl) 2-(4-chlorophenyl)-2-piperidin-1-ylpropanoate

(1,1-dimethylpiperidin-1-ium-4-yl) 2-(4-chlorophenyl)-2-piperidin-1-ylpropanoate (PubChem CID 24988642) has the molecular formula C21H32ClN2O2+ and a molecular weight of 379.95 g/mol. Its IUPAC name is (1,1-dimethylpiperidin-1-ium-4-yl) 2-(4-chlorophenyl)-2-piperidin-1-ylpropanoate.

Molecular Properties

Compound Name(1,1-dimethylpiperidin-1-ium-4-yl) 2-(4-chlorophenyl)-2-piperidin-1-ylpropanoate
PubChem CID24988642
Molecular FormulaC21H32ClN2O2+
Molecular Weight379.95 g/mol
Exact Mass379.21
IUPAC Name(1,1-dimethylpiperidin-1-ium-4-yl) 2-(4-chlorophenyl)-2-piperidin-1-ylpropanoate
SMILESCC(C(=O)OC1CC[N+](C)(C)CC1)(c1ccc(Cl)cc1)N1CCCCC1
InChIInChI=1S/C21H32ClN2O2/c1-21(23-13-5-4-6-14-23,17-7-9-18(22)10-8-17)20(25)26-19-11-15-24(2,3)16-12-19/h7-10,19H,4-6,11-16H2,1-3H3/q+1
InChIKeyTXMQKSRNNXQQRH-UHFFFAOYSA-N
XLogP3.82
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.95
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (1,1-dimethylpiperidin-1-ium-4-yl) 2-(4-chlorophenyl)-2-piperidin-1-ylpropanoate?
The IUPAC name of (1,1-dimethylpiperidin-1-ium-4-yl) 2-(4-chlorophenyl)-2-piperidin-1-ylpropanoate (CID 24988642) is (1,1-dimethylpiperidin-1-ium-4-yl) 2-(4-chlorophenyl)-2-piperidin-1-ylpropanoate.
What is the SMILES notation for (1,1-dimethylpiperidin-1-ium-4-yl) 2-(4-chlorophenyl)-2-piperidin-1-ylpropanoate?
The canonical SMILES for (1,1-dimethylpiperidin-1-ium-4-yl) 2-(4-chlorophenyl)-2-piperidin-1-ylpropanoate is CC(C(=O)OC1CC[N+](C)(C)CC1)(c1ccc(Cl)cc1)N1CCCCC1.
What is the InChIKey of (1,1-dimethylpiperidin-1-ium-4-yl) 2-(4-chlorophenyl)-2-piperidin-1-ylpropanoate?
The InChIKey is TXMQKSRNNXQQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32ClN2O2/c1-21(23-13-5-4-6-14-23,17-7-9-18(22)10-8-17)20(25)26-19-11-15-24(2,3)16-12-19/h7-10,19H,4-6,11-16H2,1-3H3/q+1.
What are the key properties of (1,1-dimethylpiperidin-1-ium-4-yl) 2-(4-chlorophenyl)-2-piperidin-1-ylpropanoate?
(1,1-dimethylpiperidin-1-ium-4-yl) 2-(4-chlorophenyl)-2-piperidin-1-ylpropanoate has a molecular weight of 379.95 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dimethylpiperidin-1-ium-4-yl) 2-(4-chlorophenyl)-2-piperidin-1-ylpropanoate is sourced from PubChem (CID 24988642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).