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

C18H29N2O2+ — CID 57393500

IUPAC(1,1-dimethylpiperidin-1-ium-4-yl) 2-(dimethylamino)-2-phenylpropanoate
SMILESCN(C)C(C)(C(=O)OC1CC[N+](C)(C)CC1)c1ccccc1
InChIInChI=1S/C18H29N2O2/c1-18(19(2)3,15-9-7-6-8-10-15)17(21)22-16-11-13-20(4,5)14-12-16/h6-10,16H,11-14H2,1-5H3/q+1
InChIKeyQEBAODYBLVOGEJ-UHFFFAOYSA-N
MW305.44 g/mol
LogP2.25
Rot. Bonds4

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

(1,1-dimethylpiperidin-1-ium-4-yl) 2-(dimethylamino)-2-phenylpropanoate (PubChem CID 57393500) has the molecular formula C18H29N2O2+ and a molecular weight of 305.44 g/mol. Its IUPAC name is (1,1-dimethylpiperidin-1-ium-4-yl) 2-(dimethylamino)-2-phenylpropanoate.

Molecular Properties

Compound Name(1,1-dimethylpiperidin-1-ium-4-yl) 2-(dimethylamino)-2-phenylpropanoate
PubChem CID57393500
Molecular FormulaC18H29N2O2+
Molecular Weight305.44 g/mol
Exact Mass305.22
IUPAC Name(1,1-dimethylpiperidin-1-ium-4-yl) 2-(dimethylamino)-2-phenylpropanoate
SMILESCN(C)C(C)(C(=O)OC1CC[N+](C)(C)CC1)c1ccccc1
InChIInChI=1S/C18H29N2O2/c1-18(19(2)3,15-9-7-6-8-10-15)17(21)22-16-11-13-20(4,5)14-12-16/h6-10,16H,11-14H2,1-5H3/q+1
InChIKeyQEBAODYBLVOGEJ-UHFFFAOYSA-N
XLogP2.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 52.25
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-(dimethylamino)-2-phenylpropanoate?
The IUPAC name of (1,1-dimethylpiperidin-1-ium-4-yl) 2-(dimethylamino)-2-phenylpropanoate (CID 57393500) is (1,1-dimethylpiperidin-1-ium-4-yl) 2-(dimethylamino)-2-phenylpropanoate.
What is the SMILES notation for (1,1-dimethylpiperidin-1-ium-4-yl) 2-(dimethylamino)-2-phenylpropanoate?
The canonical SMILES for (1,1-dimethylpiperidin-1-ium-4-yl) 2-(dimethylamino)-2-phenylpropanoate is CN(C)C(C)(C(=O)OC1CC[N+](C)(C)CC1)c1ccccc1.
What is the InChIKey of (1,1-dimethylpiperidin-1-ium-4-yl) 2-(dimethylamino)-2-phenylpropanoate?
The InChIKey is QEBAODYBLVOGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N2O2/c1-18(19(2)3,15-9-7-6-8-10-15)17(21)22-16-11-13-20(4,5)14-12-16/h6-10,16H,11-14H2,1-5H3/q+1.
What are the key properties of (1,1-dimethylpiperidin-1-ium-4-yl) 2-(dimethylamino)-2-phenylpropanoate?
(1,1-dimethylpiperidin-1-ium-4-yl) 2-(dimethylamino)-2-phenylpropanoate has a molecular weight of 305.44 g/mol, XLogP of 2.25, 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-(dimethylamino)-2-phenylpropanoate is sourced from PubChem (CID 57393500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).