(1,1-dimethylpiperidin-1-ium-3-yl)methyl 2-phenylbenzoate

C21H26NO2+ — CID 57399630

IUPAC(1,1-dimethylpiperidin-1-ium-3-yl)methyl 2-phenylbenzoate
SMILESC[N+]1(C)CCCC(COC(=O)c2ccccc2-c2ccccc2)C1
InChIInChI=1S/C21H26NO2/c1-22(2)14-8-9-17(15-22)16-24-21(23)20-13-7-6-12-19(20)18-10-4-3-5-11-18/h3-7,10-13,17H,8-9,14-16H2,1-2H3/q+1
InChIKeyDMOZCNCWTVAMKU-UHFFFAOYSA-N
MW324.44 g/mol
LogP4.00
Rot. Bonds4

About (1,1-dimethylpiperidin-1-ium-3-yl)methyl 2-phenylbenzoate

(1,1-dimethylpiperidin-1-ium-3-yl)methyl 2-phenylbenzoate (PubChem CID 57399630) has the molecular formula C21H26NO2+ and a molecular weight of 324.44 g/mol. Its IUPAC name is (1,1-dimethylpiperidin-1-ium-3-yl)methyl 2-phenylbenzoate.

Molecular Properties

Compound Name(1,1-dimethylpiperidin-1-ium-3-yl)methyl 2-phenylbenzoate
PubChem CID57399630
Molecular FormulaC21H26NO2+
Molecular Weight324.44 g/mol
Exact Mass324.20
IUPAC Name(1,1-dimethylpiperidin-1-ium-3-yl)methyl 2-phenylbenzoate
SMILESC[N+]1(C)CCCC(COC(=O)c2ccccc2-c2ccccc2)C1
InChIInChI=1S/C21H26NO2/c1-22(2)14-8-9-17(15-22)16-24-21(23)20-13-7-6-12-19(20)18-10-4-3-5-11-18/h3-7,10-13,17H,8-9,14-16H2,1-2H3/q+1
InChIKeyDMOZCNCWTVAMKU-UHFFFAOYSA-N
XLogP4.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-3-yl)methyl 2-phenylbenzoate?
The IUPAC name of (1,1-dimethylpiperidin-1-ium-3-yl)methyl 2-phenylbenzoate (CID 57399630) is (1,1-dimethylpiperidin-1-ium-3-yl)methyl 2-phenylbenzoate.
What is the SMILES notation for (1,1-dimethylpiperidin-1-ium-3-yl)methyl 2-phenylbenzoate?
The canonical SMILES for (1,1-dimethylpiperidin-1-ium-3-yl)methyl 2-phenylbenzoate is C[N+]1(C)CCCC(COC(=O)c2ccccc2-c2ccccc2)C1.
What is the InChIKey of (1,1-dimethylpiperidin-1-ium-3-yl)methyl 2-phenylbenzoate?
The InChIKey is DMOZCNCWTVAMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26NO2/c1-22(2)14-8-9-17(15-22)16-24-21(23)20-13-7-6-12-19(20)18-10-4-3-5-11-18/h3-7,10-13,17H,8-9,14-16H2,1-2H3/q+1.
What are the key properties of (1,1-dimethylpiperidin-1-ium-3-yl)methyl 2-phenylbenzoate?
(1,1-dimethylpiperidin-1-ium-3-yl)methyl 2-phenylbenzoate has a molecular weight of 324.44 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dimethylpiperidin-1-ium-3-yl)methyl 2-phenylbenzoate is sourced from PubChem (CID 57399630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).