[(Z)-2-benzamido-3-(benzylamino)-3-oxoprop-1-enyl]-triphenylphosphanium perchlorate

C35H30ClN2O6P — CID 134081617

IUPAC[(Z)-2-benzamido-3-(benzylamino)-3-oxoprop-1-enyl]-triphenylphosphanium perchlorate
SMILESO=C(NCc1ccccc1)/C(=C/[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)c1ccccc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C35H29N2O2P.ClHO4/c38-34(29-18-8-2-9-19-29)37-33(35(39)36-26-28-16-6-1-7-17-28)27-40(30-20-10-3-11-21-30,31-22-12-4-13-23-31)32-24-14-5-15-25-32;2-1(3,4)5/h1-25,27H,26H2,(H-,36,37,38,39);(H,2,3,4,5)/b33-27-;
InChIKeySASWQAHBGZUKJC-AIZXEQHCSA-N
MW641.06 g/mol
LogP0.81
Rot. Bonds9

About [(Z)-2-benzamido-3-(benzylamino)-3-oxoprop-1-enyl]-triphenylphosphanium perchlorate

[(Z)-2-benzamido-3-(benzylamino)-3-oxoprop-1-enyl]-triphenylphosphanium perchlorate (PubChem CID 134081617) has the molecular formula C35H30ClN2O6P and a molecular weight of 641.06 g/mol. Its IUPAC name is [(Z)-2-benzamido-3-(benzylamino)-3-oxoprop-1-enyl]-triphenylphosphanium perchlorate.

Molecular Properties

Compound Name[(Z)-2-benzamido-3-(benzylamino)-3-oxoprop-1-enyl]-triphenylphosphanium perchlorate
PubChem CID134081617
Molecular FormulaC35H30ClN2O6P
Molecular Weight641.06 g/mol
Exact Mass640.15
IUPAC Name[(Z)-2-benzamido-3-(benzylamino)-3-oxoprop-1-enyl]-triphenylphosphanium perchlorate
SMILESO=C(NCc1ccccc1)/C(=C/[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)c1ccccc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C35H29N2O2P.ClHO4/c38-34(29-18-8-2-9-19-29)37-33(35(39)36-26-28-16-6-1-7-17-28)27-40(30-20-10-3-11-21-30,31-22-12-4-13-23-31)32-24-14-5-15-25-32;2-1(3,4)5/h1-25,27H,26H2,(H-,36,37,38,39);(H,2,3,4,5)/b33-27-;
InChIKeySASWQAHBGZUKJC-AIZXEQHCSA-N
XLogP0.81
TPSA150.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.06
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(Z)-2-benzamido-3-(benzylamino)-3-oxoprop-1-enyl]-triphenylphosphanium perchlorate 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

(3-anilino-2-benzamido-3-oxoprop-1-enyl)-triphenylphosphanium
CID 4165172
[(E)-2-benzamido-3-methoxy-3-oxoprop-1-enyl]-triphenylphosphanium;perchloric acid
CID 126958091
N-[(E)-3-(benzylamino)-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 5438976
[2-benzamido-3-(4-chloroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium
CID 4690831
[(Z)-2-benzamido-3-(4-chloroanilino)-3-oxoprop-1-enyl]-triphenylphosphanium chloride
CID 75366381
N-[(E)-3-(benzylamino)-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 5440572
[2-benzamido-3-(benzylamino)-3-oxo-1-phenylprop-1-enyl]-triphenylphosphanium
CID 4594682
N-[3-(benzylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide
CID 2910041
N-[3-(benzylamino)-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 1189200
N-[(E)-3-(benzylamino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide
CID 2252632
N-[(Z)-3-(benzylamino)-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 7463615
[(Z)-2-benzamido-3-[(5-chloro-2-pyridinyl)amino]-3-oxoprop-1-enyl]-triphenylphosphanium chloride
CID 45047243

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-benzamido-3-(benzylamino)-3-oxoprop-1-enyl]-triphenylphosphanium perchlorate?
The IUPAC name of [(Z)-2-benzamido-3-(benzylamino)-3-oxoprop-1-enyl]-triphenylphosphanium perchlorate (CID 134081617) is [(Z)-2-benzamido-3-(benzylamino)-3-oxoprop-1-enyl]-triphenylphosphanium perchlorate.
What is the SMILES notation for [(Z)-2-benzamido-3-(benzylamino)-3-oxoprop-1-enyl]-triphenylphosphanium perchlorate?
The canonical SMILES for [(Z)-2-benzamido-3-(benzylamino)-3-oxoprop-1-enyl]-triphenylphosphanium perchlorate is O=C(NCc1ccccc1)/C(=C/[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)c1ccccc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of [(Z)-2-benzamido-3-(benzylamino)-3-oxoprop-1-enyl]-triphenylphosphanium perchlorate?
The InChIKey is SASWQAHBGZUKJC-AIZXEQHCSA-N. The full InChI is InChI=1S/C35H29N2O2P.ClHO4/c38-34(29-18-8-2-9-19-29)37-33(35(39)36-26-28-16-6-1-7-17-28)27-40(30-20-10-3-11-21-30,31-22-12-4-13-23-31)32-24-14-5-15-25-32;2-1(3,4)5/h1-25,27H,26H2,(H-,36,37,38,39);(H,2,3,4,5)/b33-27-;.
What are the key properties of [(Z)-2-benzamido-3-(benzylamino)-3-oxoprop-1-enyl]-triphenylphosphanium perchlorate?
[(Z)-2-benzamido-3-(benzylamino)-3-oxoprop-1-enyl]-triphenylphosphanium perchlorate has a molecular weight of 641.06 g/mol, XLogP of 0.81, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-benzamido-3-(benzylamino)-3-oxoprop-1-enyl]-triphenylphosphanium perchlorate is sourced from PubChem (CID 134081617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).