3-phenylpropyl 1,1-bis(2-cyclohexyl-2-oxoacetyl)piperidin-1-ium-2-carboxylate

C31H42NO6+ — CID 22616191

IUPAC3-phenylpropyl 1,1-bis(2-cyclohexyl-2-oxoacetyl)piperidin-1-ium-2-carboxylate
SMILESO=C(C(=O)[N+]1(C(=O)C(=O)C2CCCCC2)CCCCC1C(=O)OCCCc1ccccc1)C1CCCCC1
InChIInChI=1S/C31H42NO6/c33-27(24-16-6-2-7-17-24)29(35)32(30(36)28(34)25-18-8-3-9-19-25)21-11-10-20-26(32)31(37)38-22-12-15-23-13-4-1-5-14-23/h1,4-5,13-14,24-26H,2-3,6-12,15-22H2/q+1
InChIKeyZZVAIJFSHWMYHH-UHFFFAOYSA-N
MW524.68 g/mol
LogP4.88
Rot. Bonds9

About 3-phenylpropyl 1,1-bis(2-cyclohexyl-2-oxoacetyl)piperidin-1-ium-2-carboxylate

3-phenylpropyl 1,1-bis(2-cyclohexyl-2-oxoacetyl)piperidin-1-ium-2-carboxylate (PubChem CID 22616191) has the molecular formula C31H42NO6+ and a molecular weight of 524.68 g/mol. Its IUPAC name is 3-phenylpropyl 1,1-bis(2-cyclohexyl-2-oxoacetyl)piperidin-1-ium-2-carboxylate.

Molecular Properties

Compound Name3-phenylpropyl 1,1-bis(2-cyclohexyl-2-oxoacetyl)piperidin-1-ium-2-carboxylate
PubChem CID22616191
Molecular FormulaC31H42NO6+
Molecular Weight524.68 g/mol
Exact Mass524.30
IUPAC Name3-phenylpropyl 1,1-bis(2-cyclohexyl-2-oxoacetyl)piperidin-1-ium-2-carboxylate
SMILESO=C(C(=O)[N+]1(C(=O)C(=O)C2CCCCC2)CCCCC1C(=O)OCCCc1ccccc1)C1CCCCC1
InChIInChI=1S/C31H42NO6/c33-27(24-16-6-2-7-17-24)29(35)32(30(36)28(34)25-18-8-3-9-19-25)21-11-10-20-26(32)31(37)38-22-12-15-23-13-4-1-5-14-23/h1,4-5,13-14,24-26H,2-3,6-12,15-22H2/q+1
InChIKeyZZVAIJFSHWMYHH-UHFFFAOYSA-N
XLogP4.88
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.68
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-phenylpropyl 1,1-bis(2-cyclohexyl-2-oxoacetyl)piperidin-1-ium-2-carboxylate 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

bis(3-phenylpropyl) cyclohexane-1,4-dicarboxylate
CID 71382772
bis(5-phenylpentyl) cyclohexane-1,2-dicarboxylate
CID 174219135
3-pyridin-4-ylpropyl cyclopentanecarboxylate
CID 78842260
3-phenylpropyl 3-methylpiperidine-2-carboxylate
CID 107071149
1-cyclohexyl-4-phenylbutan-1-one
CID 11481636
4-O-(cyclohexylmethyl) 1-O-(3-phenylpropyl) (E)-but-2-enedioate
CID 91710137
4-phenylbutyl 1-(N-aminoanilino)piperidine-2-carboxylate
CID 142067129
3-phenylpropyl (E)-3-cyclopentylprop-2-enoate
CID 10634969
4-phenylbutyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 57351422
3-phenylpropyl 4-(cyclohexylamino)-4-oxobutanoate
CID 4779106
3-phenylpropyl N-(3-cycloheptylpropyl)carbamate
CID 54329594
3-phenylpropyl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate
CID 102895048

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 1,1-bis(2-cyclohexyl-2-oxoacetyl)piperidin-1-ium-2-carboxylate?
The IUPAC name of 3-phenylpropyl 1,1-bis(2-cyclohexyl-2-oxoacetyl)piperidin-1-ium-2-carboxylate (CID 22616191) is 3-phenylpropyl 1,1-bis(2-cyclohexyl-2-oxoacetyl)piperidin-1-ium-2-carboxylate.
What is the SMILES notation for 3-phenylpropyl 1,1-bis(2-cyclohexyl-2-oxoacetyl)piperidin-1-ium-2-carboxylate?
The canonical SMILES for 3-phenylpropyl 1,1-bis(2-cyclohexyl-2-oxoacetyl)piperidin-1-ium-2-carboxylate is O=C(C(=O)[N+]1(C(=O)C(=O)C2CCCCC2)CCCCC1C(=O)OCCCc1ccccc1)C1CCCCC1.
What is the InChIKey of 3-phenylpropyl 1,1-bis(2-cyclohexyl-2-oxoacetyl)piperidin-1-ium-2-carboxylate?
The InChIKey is ZZVAIJFSHWMYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42NO6/c33-27(24-16-6-2-7-17-24)29(35)32(30(36)28(34)25-18-8-3-9-19-25)21-11-10-20-26(32)31(37)38-22-12-15-23-13-4-1-5-14-23/h1,4-5,13-14,24-26H,2-3,6-12,15-22H2/q+1.
What are the key properties of 3-phenylpropyl 1,1-bis(2-cyclohexyl-2-oxoacetyl)piperidin-1-ium-2-carboxylate?
3-phenylpropyl 1,1-bis(2-cyclohexyl-2-oxoacetyl)piperidin-1-ium-2-carboxylate has a molecular weight of 524.68 g/mol, XLogP of 4.88, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 1,1-bis(2-cyclohexyl-2-oxoacetyl)piperidin-1-ium-2-carboxylate is sourced from PubChem (CID 22616191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).