[2-(carboxymethylsulfanyl)-1-[(4-methylbenzoyl)amino]ethenyl]-triphenylphosphanium

C30H27NO3PS+ — CID 71951271

IUPAC[2-(carboxymethylsulfanyl)-1-[(4-methylbenzoyl)amino]ethenyl]-triphenylphosphanium
SMILESCc1ccc(C(=O)NC(=CSCC(=O)O)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H26NO3PS/c1-23-17-19-24(20-18-23)30(34)31-28(21-36-22-29(32)33)35(25-11-5-2-6-12-25,26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-21H,22H2,1H3,(H-,31,32,33,34)/p+1
InChIKeyDISYDHHYHVJDEJ-UHFFFAOYSA-O
MW512.59 g/mol
LogP5.34
Rot. Bonds9

About [2-(carboxymethylsulfanyl)-1-[(4-methylbenzoyl)amino]ethenyl]-triphenylphosphanium

[2-(carboxymethylsulfanyl)-1-[(4-methylbenzoyl)amino]ethenyl]-triphenylphosphanium (PubChem CID 71951271) has the molecular formula C30H27NO3PS+ and a molecular weight of 512.59 g/mol. Its IUPAC name is [2-(carboxymethylsulfanyl)-1-[(4-methylbenzoyl)amino]ethenyl]-triphenylphosphanium.

Molecular Properties

Compound Name[2-(carboxymethylsulfanyl)-1-[(4-methylbenzoyl)amino]ethenyl]-triphenylphosphanium
PubChem CID71951271
Molecular FormulaC30H27NO3PS+
Molecular Weight512.59 g/mol
Exact Mass512.14
IUPAC Name[2-(carboxymethylsulfanyl)-1-[(4-methylbenzoyl)amino]ethenyl]-triphenylphosphanium
SMILESCc1ccc(C(=O)NC(=CSCC(=O)O)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H26NO3PS/c1-23-17-19-24(20-18-23)30(34)31-28(21-36-22-29(32)33)35(25-11-5-2-6-12-25,26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-21H,22H2,1H3,(H-,31,32,33,34)/p+1
InChIKeyDISYDHHYHVJDEJ-UHFFFAOYSA-O
XLogP5.34
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.59
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-[(4-methylbenzoyl)amino]-2-propylsulfanylethenyl]-triphenylphosphanium iodide
CID 71952486
[(E)-1-benzamido-2-ethylsulfanylethenyl]-triphenylphosphanium;hydroiodide
CID 126957776
(1-benzamido-2-ethylsulfanylethenyl)-triphenylphosphanium perchlorate
CID 71952488
[1-benzamido-2-(4-methylphenyl)sulfonylethenyl]-triphenylphosphanium
CID 3282028
[(E)-1-benzamido-2-(4-methylanilino)ethenyl]-triphenylphosphanium
CID 6018832
(1-benzamido-2-phenylsulfanylethenyl)-triphenylphosphanium
CID 3090276
[2,2-dichloro-1-[(4-methylbenzoyl)amino]ethenyl]-triphenylphosphanium chloride
CID 11964917
[(Z)-1-benzamido-2-sulfanylethenyl]-triphenylphosphanium
CID 6912453
[2-chloro-2-(2-methoxy-2-oxoethyl)sulfanyl-1-[(4-methylbenzoyl)amino]ethenyl]-triphenylphosphanium
CID 71951269
(1-benzamido-2-chloroethenyl)-triphenylphosphanium chloride
CID 2784111
(Z)-2-[(4-chlorobenzoyl)amino]-2-triphenylphosphaniumylethenethiolate
CID 135443043
[1-[(4-methylbenzoyl)amino]-1-methylsulfanyl-3-oxo-3-phenylprop-1-en-2-yl]-triphenylphosphanium iodide
CID 42917227

Frequently Asked Questions

What is the IUPAC name of [2-(carboxymethylsulfanyl)-1-[(4-methylbenzoyl)amino]ethenyl]-triphenylphosphanium?
The IUPAC name of [2-(carboxymethylsulfanyl)-1-[(4-methylbenzoyl)amino]ethenyl]-triphenylphosphanium (CID 71951271) is [2-(carboxymethylsulfanyl)-1-[(4-methylbenzoyl)amino]ethenyl]-triphenylphosphanium.
What is the SMILES notation for [2-(carboxymethylsulfanyl)-1-[(4-methylbenzoyl)amino]ethenyl]-triphenylphosphanium?
The canonical SMILES for [2-(carboxymethylsulfanyl)-1-[(4-methylbenzoyl)amino]ethenyl]-triphenylphosphanium is Cc1ccc(C(=O)NC(=CSCC(=O)O)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [2-(carboxymethylsulfanyl)-1-[(4-methylbenzoyl)amino]ethenyl]-triphenylphosphanium?
The InChIKey is DISYDHHYHVJDEJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H26NO3PS/c1-23-17-19-24(20-18-23)30(34)31-28(21-36-22-29(32)33)35(25-11-5-2-6-12-25,26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-21H,22H2,1H3,(H-,31,32,33,34)/p+1.
What are the key properties of [2-(carboxymethylsulfanyl)-1-[(4-methylbenzoyl)amino]ethenyl]-triphenylphosphanium?
[2-(carboxymethylsulfanyl)-1-[(4-methylbenzoyl)amino]ethenyl]-triphenylphosphanium has a molecular weight of 512.59 g/mol, XLogP of 5.34, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(carboxymethylsulfanyl)-1-[(4-methylbenzoyl)amino]ethenyl]-triphenylphosphanium is sourced from PubChem (CID 71951271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).