[(2S,4S,5R)-1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl] benzoate

C21H26NO2+ — CID 7071864

IUPAC[(2S,4S,5R)-1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl] benzoate
SMILESC[C@@H]1C[NH+](C)[C@@H](C)C[C@@]1(OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H25NO2/c1-16-15-22(3)17(2)14-21(16,19-12-8-5-9-13-19)24-20(23)18-10-6-4-7-11-18/h4-13,16-17H,14-15H2,1-3H3/p+1/t16-,17+,21+/m1/s1
InChIKeyADUJECNUNSENPU-WWMYMODYSA-O
MW324.44 g/mol
LogP2.68
Rot. Bonds3

About [(2S,4S,5R)-1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl] benzoate

[(2S,4S,5R)-1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl] benzoate (PubChem CID 7071864) has the molecular formula C21H26NO2+ and a molecular weight of 324.44 g/mol. Its IUPAC name is [(2S,4S,5R)-1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl] benzoate.

Molecular Properties

Compound Name[(2S,4S,5R)-1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl] benzoate
PubChem CID7071864
Molecular FormulaC21H26NO2+
Molecular Weight324.44 g/mol
Exact Mass324.20
IUPAC Name[(2S,4S,5R)-1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl] benzoate
SMILESC[C@@H]1C[NH+](C)[C@@H](C)C[C@@]1(OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H25NO2/c1-16-15-22(3)17(2)14-21(16,19-12-8-5-9-13-19)24-20(23)18-10-6-4-7-11-18/h4-13,16-17H,14-15H2,1-3H3/p+1/t16-,17+,21+/m1/s1
InChIKeyADUJECNUNSENPU-WWMYMODYSA-O
XLogP2.68
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(2S,4S,5R)-1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,4R,5R)-1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl] furan-2-carboxylate
CID 7354101
(2-methyl-1-phenylcyclobutyl) benzoate
CID 57296364
(2,5-dimethyl-4-phenyl-1-propan-2-ylpiperidin-4-yl) benzoate
CID 2868081
[4-[(2S,4S,5R)-4-hydroxy-1,2,5-trimethylpiperidin-1-ium-4-yl]-2-methylbut-3-yn-2-yl] benzoate
CID 7320909
[(Z)-[(2R,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino] benzoate
CID 7393207
[(2S,4S,5S)-4-ethynyl-1,2,5-trimethylpiperidin-4-yl] benzoate
CID 744308
2-[(2S,4S,5S)-1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl]ethylazanium
CID 7079867
[(2R,3S,4R)-1,2,3-trimethyl-4-phenylpiperidin-1-ium-4-yl] acetate
CID 7065841
(1-methylcyclopropyl) benzoate
CID 14416714
(2,2-dibromo-1-methylcyclopropyl) benzoate
CID 134894705
1-adamantyl benzoate
CID 2753105
(1,2-dimethylcyclohexyl) benzoate
CID 67593313

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5R)-1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl] benzoate?
The IUPAC name of [(2S,4S,5R)-1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl] benzoate (CID 7071864) is [(2S,4S,5R)-1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl] benzoate.
What is the SMILES notation for [(2S,4S,5R)-1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl] benzoate?
The canonical SMILES for [(2S,4S,5R)-1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl] benzoate is C[C@@H]1C[NH+](C)[C@@H](C)C[C@@]1(OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2S,4S,5R)-1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl] benzoate?
The InChIKey is ADUJECNUNSENPU-WWMYMODYSA-O. The full InChI is InChI=1S/C21H25NO2/c1-16-15-22(3)17(2)14-21(16,19-12-8-5-9-13-19)24-20(23)18-10-6-4-7-11-18/h4-13,16-17H,14-15H2,1-3H3/p+1/t16-,17+,21+/m1/s1.
What are the key properties of [(2S,4S,5R)-1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl] benzoate?
[(2S,4S,5R)-1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl] benzoate has a molecular weight of 324.44 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5R)-1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl] benzoate is sourced from PubChem (CID 7071864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).