(1-acetamido-2,2-dichloroethenyl)-triphenylphosphanium iodide

C22H19Cl2INOP — CID 45049454

IUPAC(1-acetamido-2,2-dichloroethenyl)-triphenylphosphanium iodide
SMILESCC(=O)NC(=C(Cl)Cl)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-]
InChIInChI=1S/C22H18Cl2NOP.HI/c1-17(26)25-22(21(23)24)27(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20;/h2-16H,1H3;1H
InChIKeyPJZRSNUCJQONMR-UHFFFAOYSA-N
MW542.18 g/mol
LogP1.72
Rot. Bonds5

About (1-acetamido-2,2-dichloroethenyl)-triphenylphosphanium iodide

(1-acetamido-2,2-dichloroethenyl)-triphenylphosphanium iodide (PubChem CID 45049454) has the molecular formula C22H19Cl2INOP and a molecular weight of 542.18 g/mol. Its IUPAC name is (1-acetamido-2,2-dichloroethenyl)-triphenylphosphanium iodide.

Molecular Properties

Compound Name(1-acetamido-2,2-dichloroethenyl)-triphenylphosphanium iodide
PubChem CID45049454
Molecular FormulaC22H19Cl2INOP
Molecular Weight542.18 g/mol
Exact Mass540.96
IUPAC Name(1-acetamido-2,2-dichloroethenyl)-triphenylphosphanium iodide
SMILESCC(=O)NC(=C(Cl)Cl)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-]
InChIInChI=1S/C22H18Cl2NOP.HI/c1-17(26)25-22(21(23)24)27(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20;/h2-16H,1H3;1H
InChIKeyPJZRSNUCJQONMR-UHFFFAOYSA-N
XLogP1.72
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.18
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[2,2-dichloro-1-(methoxycarbonylamino)ethenyl]-triphenylphosphanium;hydrochloride
CID 126959400
[2,2-dichloro-1-[(4-methylbenzoyl)amino]ethenyl]-triphenylphosphanium chloride
CID 11964917
[(Z)-1-acetamido-2-chloro-2-(4-chlorophenyl)sulfanylethenyl]-triphenylphosphanium;hydrochloride
CID 126957815
(1-benzamido-2,2-dichloroethenyl)-triphenylphosphanium;perchloric acid
CID 126959055
[(E)-1-acetamido-2-(4-chlorophenyl)sulfanyl-2-sulfanylethenyl]-triphenylphosphanium
CID 2830295
[1-benzamido-2,2-bis(methylsulfanyl)ethenyl]-triphenylphosphanium
CID 3090277
[(E)-1-benzamido-2-chloro-2-(4-chlorophenyl)ethenyl]-triphenylphosphanium
CID 54733099
[(E)-1-benzamido-2-chloro-2-(4-fluorophenyl)ethenyl]-triphenylphosphanium
CID 11964770
[(Z)-1-benzamido-2-chloro-2-ethylsulfanylethenyl]-triphenylphosphanium;perchloric acid
CID 126957753
[(E)-2-benzamido-2-carboxy-1-chloroethenyl]-triphenylphosphanium
CID 45148539
carbamoyl(triphenyl)phosphanium
CID 174403356
[(E)-2-benzamido-1-chloro-3-methoxy-3-oxoprop-1-enyl]-triphenylphosphanium
CID 45136448

Frequently Asked Questions

What is the IUPAC name of (1-acetamido-2,2-dichloroethenyl)-triphenylphosphanium iodide?
The IUPAC name of (1-acetamido-2,2-dichloroethenyl)-triphenylphosphanium iodide (CID 45049454) is (1-acetamido-2,2-dichloroethenyl)-triphenylphosphanium iodide.
What is the SMILES notation for (1-acetamido-2,2-dichloroethenyl)-triphenylphosphanium iodide?
The canonical SMILES for (1-acetamido-2,2-dichloroethenyl)-triphenylphosphanium iodide is CC(=O)NC(=C(Cl)Cl)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-].
What is the InChIKey of (1-acetamido-2,2-dichloroethenyl)-triphenylphosphanium iodide?
The InChIKey is PJZRSNUCJQONMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2NOP.HI/c1-17(26)25-22(21(23)24)27(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20;/h2-16H,1H3;1H.
What are the key properties of (1-acetamido-2,2-dichloroethenyl)-triphenylphosphanium iodide?
(1-acetamido-2,2-dichloroethenyl)-triphenylphosphanium iodide has a molecular weight of 542.18 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetamido-2,2-dichloroethenyl)-triphenylphosphanium iodide is sourced from PubChem (CID 45049454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).