(1,1-dimethylpiperidin-1-ium-4-yl) 2-(4-methylpiperidin-1-yl)-2-phenylpropanoate

C22H35N2O2+ — CID 24988641

IUPAC(1,1-dimethylpiperidin-1-ium-4-yl) 2-(4-methylpiperidin-1-yl)-2-phenylpropanoate
SMILESCC1CCN(C(C)(C(=O)OC2CC[N+](C)(C)CC2)c2ccccc2)CC1
InChIInChI=1S/C22H35N2O2/c1-18-10-14-23(15-11-18)22(2,19-8-6-5-7-9-19)21(25)26-20-12-16-24(3,4)17-13-20/h5-9,18,20H,10-17H2,1-4H3/q+1
InChIKeyNIEKFDVEFLUMLQ-UHFFFAOYSA-N
MW359.53 g/mol
LogP3.42
Rot. Bonds4

About (1,1-dimethylpiperidin-1-ium-4-yl) 2-(4-methylpiperidin-1-yl)-2-phenylpropanoate

(1,1-dimethylpiperidin-1-ium-4-yl) 2-(4-methylpiperidin-1-yl)-2-phenylpropanoate (PubChem CID 24988641) has the molecular formula C22H35N2O2+ and a molecular weight of 359.53 g/mol. Its IUPAC name is (1,1-dimethylpiperidin-1-ium-4-yl) 2-(4-methylpiperidin-1-yl)-2-phenylpropanoate.

Molecular Properties

Compound Name(1,1-dimethylpiperidin-1-ium-4-yl) 2-(4-methylpiperidin-1-yl)-2-phenylpropanoate
PubChem CID24988641
Molecular FormulaC22H35N2O2+
Molecular Weight359.53 g/mol
Exact Mass359.27
IUPAC Name(1,1-dimethylpiperidin-1-ium-4-yl) 2-(4-methylpiperidin-1-yl)-2-phenylpropanoate
SMILESCC1CCN(C(C)(C(=O)OC2CC[N+](C)(C)CC2)c2ccccc2)CC1
InChIInChI=1S/C22H35N2O2/c1-18-10-14-23(15-11-18)22(2,19-8-6-5-7-9-19)21(25)26-20-12-16-24(3,4)17-13-20/h5-9,18,20H,10-17H2,1-4H3/q+1
InChIKeyNIEKFDVEFLUMLQ-UHFFFAOYSA-N
XLogP3.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.53
LogP ≤ 53.42
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-methylpiperidin-1-yl)-2-phenylpropanoate?
The IUPAC name of (1,1-dimethylpiperidin-1-ium-4-yl) 2-(4-methylpiperidin-1-yl)-2-phenylpropanoate (CID 24988641) is (1,1-dimethylpiperidin-1-ium-4-yl) 2-(4-methylpiperidin-1-yl)-2-phenylpropanoate.
What is the SMILES notation for (1,1-dimethylpiperidin-1-ium-4-yl) 2-(4-methylpiperidin-1-yl)-2-phenylpropanoate?
The canonical SMILES for (1,1-dimethylpiperidin-1-ium-4-yl) 2-(4-methylpiperidin-1-yl)-2-phenylpropanoate is CC1CCN(C(C)(C(=O)OC2CC[N+](C)(C)CC2)c2ccccc2)CC1.
What is the InChIKey of (1,1-dimethylpiperidin-1-ium-4-yl) 2-(4-methylpiperidin-1-yl)-2-phenylpropanoate?
The InChIKey is NIEKFDVEFLUMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N2O2/c1-18-10-14-23(15-11-18)22(2,19-8-6-5-7-9-19)21(25)26-20-12-16-24(3,4)17-13-20/h5-9,18,20H,10-17H2,1-4H3/q+1.
What are the key properties of (1,1-dimethylpiperidin-1-ium-4-yl) 2-(4-methylpiperidin-1-yl)-2-phenylpropanoate?
(1,1-dimethylpiperidin-1-ium-4-yl) 2-(4-methylpiperidin-1-yl)-2-phenylpropanoate has a molecular weight of 359.53 g/mol, XLogP of 3.42, 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-methylpiperidin-1-yl)-2-phenylpropanoate is sourced from PubChem (CID 24988641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).