[1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate

C32H34NO2+ — CID 66592174

IUPAC[1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate
SMILESO=C(OC1C[N+]2(C/C=C/c3ccccc3)CCC1CC2)C1c2ccccc2CCc2ccccc21
InChIInChI=1S/C32H34NO2/c34-32(31-28-14-6-4-12-25(28)16-17-26-13-5-7-15-29(26)31)35-30-23-33(21-18-27(30)19-22-33)20-8-11-24-9-2-1-3-10-24/h1-15,27,30-31H,16-23H2/q+1/b11-8+
InChIKeyIDZJOQPRGWLNFQ-DHZHZOJOSA-N
MW464.63 g/mol
LogP5.78
Rot. Bonds5

About [1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate

[1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate (PubChem CID 66592174) has the molecular formula C32H34NO2+ and a molecular weight of 464.63 g/mol. Its IUPAC name is [1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate.

Molecular Properties

Compound Name[1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate
PubChem CID66592174
Molecular FormulaC32H34NO2+
Molecular Weight464.63 g/mol
Exact Mass464.26
IUPAC Name[1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate
SMILESO=C(OC1C[N+]2(C/C=C/c3ccccc3)CCC1CC2)C1c2ccccc2CCc2ccccc21
InChIInChI=1S/C32H34NO2/c34-32(31-28-14-6-4-12-25(28)16-17-26-13-5-7-15-29(26)31)35-30-23-33(21-18-27(30)19-22-33)20-8-11-24-9-2-1-3-10-24/h1-15,27,30-31H,16-23H2/q+1/b11-8+
InChIKeyIDZJOQPRGWLNFQ-DHZHZOJOSA-N
XLogP5.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.63
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-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

Frequently Asked Questions

What is the IUPAC name of [1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate?
The IUPAC name of [1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate (CID 66592174) is [1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate.
What is the SMILES notation for [1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate?
The canonical SMILES for [1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate is O=C(OC1C[N+]2(C/C=C/c3ccccc3)CCC1CC2)C1c2ccccc2CCc2ccccc21.
What is the InChIKey of [1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate?
The InChIKey is IDZJOQPRGWLNFQ-DHZHZOJOSA-N. The full InChI is InChI=1S/C32H34NO2/c34-32(31-28-14-6-4-12-25(28)16-17-26-13-5-7-15-29(26)31)35-30-23-33(21-18-27(30)19-22-33)20-8-11-24-9-2-1-3-10-24/h1-15,27,30-31H,16-23H2/q+1/b11-8+.
What are the key properties of [1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate?
[1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate has a molecular weight of 464.63 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate is sourced from PubChem (CID 66592174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).