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

C21H33N2O2+ — CID 24988644

IUPAC(1,1-dimethylpiperidin-1-ium-4-yl) 2-phenyl-2-piperidin-1-ylpropanoate
SMILESCC(C(=O)OC1CC[N+](C)(C)CC1)(c1ccccc1)N1CCCCC1
InChIInChI=1S/C21H33N2O2/c1-21(18-10-6-4-7-11-18,22-14-8-5-9-15-22)20(24)25-19-12-16-23(2,3)17-13-19/h4,6-7,10-11,19H,5,8-9,12-17H2,1-3H3/q+1
InChIKeyKBMILMUSFPMBSW-UHFFFAOYSA-N
MW345.51 g/mol
LogP3.17
Rot. Bonds4

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

(1,1-dimethylpiperidin-1-ium-4-yl) 2-phenyl-2-piperidin-1-ylpropanoate (PubChem CID 24988644) has the molecular formula C21H33N2O2+ and a molecular weight of 345.51 g/mol. Its IUPAC name is (1,1-dimethylpiperidin-1-ium-4-yl) 2-phenyl-2-piperidin-1-ylpropanoate.

Molecular Properties

Compound Name(1,1-dimethylpiperidin-1-ium-4-yl) 2-phenyl-2-piperidin-1-ylpropanoate
PubChem CID24988644
Molecular FormulaC21H33N2O2+
Molecular Weight345.51 g/mol
Exact Mass345.25
IUPAC Name(1,1-dimethylpiperidin-1-ium-4-yl) 2-phenyl-2-piperidin-1-ylpropanoate
SMILESCC(C(=O)OC1CC[N+](C)(C)CC1)(c1ccccc1)N1CCCCC1
InChIInChI=1S/C21H33N2O2/c1-21(18-10-6-4-7-11-18,22-14-8-5-9-15-22)20(24)25-19-12-16-23(2,3)17-13-19/h4,6-7,10-11,19H,5,8-9,12-17H2,1-3H3/q+1
InChIKeyKBMILMUSFPMBSW-UHFFFAOYSA-N
XLogP3.17
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 53.17
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-phenyl-2-piperidin-1-ylpropanoate?
The IUPAC name of (1,1-dimethylpiperidin-1-ium-4-yl) 2-phenyl-2-piperidin-1-ylpropanoate (CID 24988644) is (1,1-dimethylpiperidin-1-ium-4-yl) 2-phenyl-2-piperidin-1-ylpropanoate.
What is the SMILES notation for (1,1-dimethylpiperidin-1-ium-4-yl) 2-phenyl-2-piperidin-1-ylpropanoate?
The canonical SMILES for (1,1-dimethylpiperidin-1-ium-4-yl) 2-phenyl-2-piperidin-1-ylpropanoate is CC(C(=O)OC1CC[N+](C)(C)CC1)(c1ccccc1)N1CCCCC1.
What is the InChIKey of (1,1-dimethylpiperidin-1-ium-4-yl) 2-phenyl-2-piperidin-1-ylpropanoate?
The InChIKey is KBMILMUSFPMBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N2O2/c1-21(18-10-6-4-7-11-18,22-14-8-5-9-15-22)20(24)25-19-12-16-23(2,3)17-13-19/h4,6-7,10-11,19H,5,8-9,12-17H2,1-3H3/q+1.
What are the key properties of (1,1-dimethylpiperidin-1-ium-4-yl) 2-phenyl-2-piperidin-1-ylpropanoate?
(1,1-dimethylpiperidin-1-ium-4-yl) 2-phenyl-2-piperidin-1-ylpropanoate has a molecular weight of 345.51 g/mol, XLogP of 3.17, 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-phenyl-2-piperidin-1-ylpropanoate is sourced from PubChem (CID 24988644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).