[(E)-1-benzamido-2-ethylsulfanylethenyl]-triphenylphosphanium;hydroiodide

C29H28INOPS+ — CID 126957776

IUPAC[(E)-1-benzamido-2-ethylsulfanylethenyl]-triphenylphosphanium;hydroiodide
SMILESCCS/C=C(\NC(=O)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.I
InChIInChI=1S/C29H26NOPS.HI/c1-2-33-23-28(30-29(31)24-15-7-3-8-16-24)32(25-17-9-4-10-18-25,26-19-11-5-12-20-26)27-21-13-6-14-22-27;/h3-23H,2H2,1H3;1H/p+1/b28-23+;
InChIKeyBYWGTYGEKFGVGA-XVBNZNTOSA-O
MW596.49 g/mol
LogP6.58
Rot. Bonds8

About [(E)-1-benzamido-2-ethylsulfanylethenyl]-triphenylphosphanium;hydroiodide

[(E)-1-benzamido-2-ethylsulfanylethenyl]-triphenylphosphanium;hydroiodide (PubChem CID 126957776) has the molecular formula C29H28INOPS+ and a molecular weight of 596.49 g/mol. Its IUPAC name is [(E)-1-benzamido-2-ethylsulfanylethenyl]-triphenylphosphanium;hydroiodide.

Molecular Properties

Compound Name[(E)-1-benzamido-2-ethylsulfanylethenyl]-triphenylphosphanium;hydroiodide
PubChem CID126957776
Molecular FormulaC29H28INOPS+
Molecular Weight596.49 g/mol
Exact Mass596.07
IUPAC Name[(E)-1-benzamido-2-ethylsulfanylethenyl]-triphenylphosphanium;hydroiodide
SMILESCCS/C=C(\NC(=O)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.I
InChIInChI=1S/C29H26NOPS.HI/c1-2-33-23-28(30-29(31)24-15-7-3-8-16-24)32(25-17-9-4-10-18-25,26-19-11-5-12-20-26)27-21-13-6-14-22-27;/h3-23H,2H2,1H3;1H/p+1/b28-23+;
InChIKeyBYWGTYGEKFGVGA-XVBNZNTOSA-O
XLogP6.58
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.49
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1-benzamido-2-ethylsulfanylethenyl)-triphenylphosphanium perchlorate
CID 71952488
[1-[(4-methylbenzoyl)amino]-2-propylsulfanylethenyl]-triphenylphosphanium iodide
CID 71952486
[2-(carboxymethylsulfanyl)-1-[(4-methylbenzoyl)amino]ethenyl]-triphenylphosphanium
CID 71951271
(1-benzamido-2-phenylsulfanylethenyl)-triphenylphosphanium
CID 3090276
[(Z)-1-benzamido-2-sulfanylethenyl]-triphenylphosphanium
CID 6912453
(1-benzamido-2-chloroethenyl)-triphenylphosphanium chloride
CID 2784111
[(E)-1-benzamido-2-(4-methylanilino)ethenyl]-triphenylphosphanium
CID 6018832
(1-benzamido-2-chloroethenyl)-triphenylphosphanium perchlorate
CID 71952443
[1-benzamido-2-(4-methylphenyl)sulfonylethenyl]-triphenylphosphanium
CID 3282028
[1-benzamido-2,2-bis(methylsulfanyl)ethenyl]-triphenylphosphanium
CID 3090277
(Z)-2-[(4-chlorobenzoyl)amino]-2-triphenylphosphaniumylethenethiolate
CID 135443043
[(Z)-1-benzamido-2-chloro-2-ethylsulfanylethenyl]-triphenylphosphanium;perchloric acid
CID 126957753

Frequently Asked Questions

What is the IUPAC name of [(E)-1-benzamido-2-ethylsulfanylethenyl]-triphenylphosphanium;hydroiodide?
The IUPAC name of [(E)-1-benzamido-2-ethylsulfanylethenyl]-triphenylphosphanium;hydroiodide (CID 126957776) is [(E)-1-benzamido-2-ethylsulfanylethenyl]-triphenylphosphanium;hydroiodide.
What is the SMILES notation for [(E)-1-benzamido-2-ethylsulfanylethenyl]-triphenylphosphanium;hydroiodide?
The canonical SMILES for [(E)-1-benzamido-2-ethylsulfanylethenyl]-triphenylphosphanium;hydroiodide is CCS/C=C(\NC(=O)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.I.
What is the InChIKey of [(E)-1-benzamido-2-ethylsulfanylethenyl]-triphenylphosphanium;hydroiodide?
The InChIKey is BYWGTYGEKFGVGA-XVBNZNTOSA-O. The full InChI is InChI=1S/C29H26NOPS.HI/c1-2-33-23-28(30-29(31)24-15-7-3-8-16-24)32(25-17-9-4-10-18-25,26-19-11-5-12-20-26)27-21-13-6-14-22-27;/h3-23H,2H2,1H3;1H/p+1/b28-23+;.
What are the key properties of [(E)-1-benzamido-2-ethylsulfanylethenyl]-triphenylphosphanium;hydroiodide?
[(E)-1-benzamido-2-ethylsulfanylethenyl]-triphenylphosphanium;hydroiodide has a molecular weight of 596.49 g/mol, XLogP of 6.58, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-benzamido-2-ethylsulfanylethenyl]-triphenylphosphanium;hydroiodide is sourced from PubChem (CID 126957776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).