[1-[(4-methylbenzoyl)amino]-2-propylsulfanylethenyl]-triphenylphosphanium iodide

C31H31INOPS — CID 71952486

IUPAC[1-[(4-methylbenzoyl)amino]-2-propylsulfanylethenyl]-triphenylphosphanium iodide
SMILESCCCSC=C(NC(=O)c1ccc(C)cc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-]
InChIInChI=1S/C31H30NOPS.HI/c1-3-23-35-24-30(32-31(33)26-21-19-25(2)20-22-26)34(27-13-7-4-8-14-27,28-15-9-5-10-16-28)29-17-11-6-12-18-29;/h4-22,24H,3,23H2,1-2H3;1H
InChIKeyBQESADOSNCCOPO-UHFFFAOYSA-N
MW623.54 g/mol
LogP3.67
Rot. Bonds9

About [1-[(4-methylbenzoyl)amino]-2-propylsulfanylethenyl]-triphenylphosphanium iodide

[1-[(4-methylbenzoyl)amino]-2-propylsulfanylethenyl]-triphenylphosphanium iodide (PubChem CID 71952486) has the molecular formula C31H31INOPS and a molecular weight of 623.54 g/mol. Its IUPAC name is [1-[(4-methylbenzoyl)amino]-2-propylsulfanylethenyl]-triphenylphosphanium iodide.

Molecular Properties

Compound Name[1-[(4-methylbenzoyl)amino]-2-propylsulfanylethenyl]-triphenylphosphanium iodide
PubChem CID71952486
Molecular FormulaC31H31INOPS
Molecular Weight623.54 g/mol
Exact Mass623.09
IUPAC Name[1-[(4-methylbenzoyl)amino]-2-propylsulfanylethenyl]-triphenylphosphanium iodide
SMILESCCCSC=C(NC(=O)c1ccc(C)cc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-]
InChIInChI=1S/C31H30NOPS.HI/c1-3-23-35-24-30(32-31(33)26-21-19-25(2)20-22-26)34(27-13-7-4-8-14-27,28-15-9-5-10-16-28)29-17-11-6-12-18-29;/h4-22,24H,3,23H2,1-2H3;1H
InChIKeyBQESADOSNCCOPO-UHFFFAOYSA-N
XLogP3.67
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.54
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-(carboxymethylsulfanyl)-1-[(4-methylbenzoyl)amino]ethenyl]-triphenylphosphanium
CID 71951271
[(E)-1-benzamido-2-ethylsulfanylethenyl]-triphenylphosphanium;hydroiodide
CID 126957776
(1-benzamido-2-ethylsulfanylethenyl)-triphenylphosphanium perchlorate
CID 71952488
[(E)-1-benzamido-2-(4-methylanilino)ethenyl]-triphenylphosphanium
CID 6018832
(1-benzamido-2-phenylsulfanylethenyl)-triphenylphosphanium
CID 3090276
[1-benzamido-2-(4-methylphenyl)sulfonylethenyl]-triphenylphosphanium
CID 3282028
[2,2-dichloro-1-[(4-methylbenzoyl)amino]ethenyl]-triphenylphosphanium chloride
CID 11964917
[(Z)-1-benzamido-2-sulfanylethenyl]-triphenylphosphanium
CID 6912453
[1-[(4-methylbenzoyl)amino]-1-methylsulfanyl-3-oxo-3-phenylprop-1-en-2-yl]-triphenylphosphanium iodide
CID 42917227
(1-benzamido-2-chloroethenyl)-triphenylphosphanium chloride
CID 2784111
(Z)-2-[(4-chlorobenzoyl)amino]-2-triphenylphosphaniumylethenethiolate
CID 135443043
[2-chloro-2-(2-methoxy-2-oxoethyl)sulfanyl-1-[(4-methylbenzoyl)amino]ethenyl]-triphenylphosphanium
CID 71951269

Frequently Asked Questions

What is the IUPAC name of [1-[(4-methylbenzoyl)amino]-2-propylsulfanylethenyl]-triphenylphosphanium iodide?
The IUPAC name of [1-[(4-methylbenzoyl)amino]-2-propylsulfanylethenyl]-triphenylphosphanium iodide (CID 71952486) is [1-[(4-methylbenzoyl)amino]-2-propylsulfanylethenyl]-triphenylphosphanium iodide.
What is the SMILES notation for [1-[(4-methylbenzoyl)amino]-2-propylsulfanylethenyl]-triphenylphosphanium iodide?
The canonical SMILES for [1-[(4-methylbenzoyl)amino]-2-propylsulfanylethenyl]-triphenylphosphanium iodide is CCCSC=C(NC(=O)c1ccc(C)cc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-].
What is the InChIKey of [1-[(4-methylbenzoyl)amino]-2-propylsulfanylethenyl]-triphenylphosphanium iodide?
The InChIKey is BQESADOSNCCOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30NOPS.HI/c1-3-23-35-24-30(32-31(33)26-21-19-25(2)20-22-26)34(27-13-7-4-8-14-27,28-15-9-5-10-16-28)29-17-11-6-12-18-29;/h4-22,24H,3,23H2,1-2H3;1H.
What are the key properties of [1-[(4-methylbenzoyl)amino]-2-propylsulfanylethenyl]-triphenylphosphanium iodide?
[1-[(4-methylbenzoyl)amino]-2-propylsulfanylethenyl]-triphenylphosphanium iodide has a molecular weight of 623.54 g/mol, XLogP of 3.67, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-methylbenzoyl)amino]-2-propylsulfanylethenyl]-triphenylphosphanium iodide is sourced from PubChem (CID 71952486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).