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

C22H37N2O2+ — CID 57391772

IUPAC(1,1-dimethylpiperidin-1-ium-4-yl) 2-(dipropylamino)-2-phenylpropanoate
SMILESCCCN(CCC)C(C)(C(=O)OC1CC[N+](C)(C)CC1)c1ccccc1
InChIInChI=1S/C22H37N2O2/c1-6-15-23(16-7-2)22(3,19-11-9-8-10-12-19)21(25)26-20-13-17-24(4,5)18-14-20/h8-12,20H,6-7,13-18H2,1-5H3/q+1
InChIKeyPHYCQDDAIMNIIQ-UHFFFAOYSA-N
MW361.55 g/mol
LogP3.81
Rot. Bonds8

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

(1,1-dimethylpiperidin-1-ium-4-yl) 2-(dipropylamino)-2-phenylpropanoate (PubChem CID 57391772) has the molecular formula C22H37N2O2+ and a molecular weight of 361.55 g/mol. Its IUPAC name is (1,1-dimethylpiperidin-1-ium-4-yl) 2-(dipropylamino)-2-phenylpropanoate.

Molecular Properties

Compound Name(1,1-dimethylpiperidin-1-ium-4-yl) 2-(dipropylamino)-2-phenylpropanoate
PubChem CID57391772
Molecular FormulaC22H37N2O2+
Molecular Weight361.55 g/mol
Exact Mass361.28
IUPAC Name(1,1-dimethylpiperidin-1-ium-4-yl) 2-(dipropylamino)-2-phenylpropanoate
SMILESCCCN(CCC)C(C)(C(=O)OC1CC[N+](C)(C)CC1)c1ccccc1
InChIInChI=1S/C22H37N2O2/c1-6-15-23(16-7-2)22(3,19-11-9-8-10-12-19)21(25)26-20-13-17-24(4,5)18-14-20/h8-12,20H,6-7,13-18H2,1-5H3/q+1
InChIKeyPHYCQDDAIMNIIQ-UHFFFAOYSA-N
XLogP3.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.55
LogP ≤ 53.81
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-(dipropylamino)-2-phenylpropanoate?
The IUPAC name of (1,1-dimethylpiperidin-1-ium-4-yl) 2-(dipropylamino)-2-phenylpropanoate (CID 57391772) is (1,1-dimethylpiperidin-1-ium-4-yl) 2-(dipropylamino)-2-phenylpropanoate.
What is the SMILES notation for (1,1-dimethylpiperidin-1-ium-4-yl) 2-(dipropylamino)-2-phenylpropanoate?
The canonical SMILES for (1,1-dimethylpiperidin-1-ium-4-yl) 2-(dipropylamino)-2-phenylpropanoate is CCCN(CCC)C(C)(C(=O)OC1CC[N+](C)(C)CC1)c1ccccc1.
What is the InChIKey of (1,1-dimethylpiperidin-1-ium-4-yl) 2-(dipropylamino)-2-phenylpropanoate?
The InChIKey is PHYCQDDAIMNIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N2O2/c1-6-15-23(16-7-2)22(3,19-11-9-8-10-12-19)21(25)26-20-13-17-24(4,5)18-14-20/h8-12,20H,6-7,13-18H2,1-5H3/q+1.
What are the key properties of (1,1-dimethylpiperidin-1-ium-4-yl) 2-(dipropylamino)-2-phenylpropanoate?
(1,1-dimethylpiperidin-1-ium-4-yl) 2-(dipropylamino)-2-phenylpropanoate has a molecular weight of 361.55 g/mol, XLogP of 3.81, 8 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-(dipropylamino)-2-phenylpropanoate is sourced from PubChem (CID 57391772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).