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

C22H19Cl2NOP+ — CID 3089990

IUPAC(1-acetamido-2,2-dichloroethenyl)-triphenylphosphanium
SMILESCC(=O)NC(=C(Cl)Cl)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H18Cl2NOP/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/p+1
InChIKeyJNDGXRKGNNSLGL-UHFFFAOYSA-O
MW415.28 g/mol
LogP4.72
Rot. Bonds5

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

(1-acetamido-2,2-dichloroethenyl)-triphenylphosphanium (PubChem CID 3089990) has the molecular formula C22H19Cl2NOP+ and a molecular weight of 415.28 g/mol. Its IUPAC name is (1-acetamido-2,2-dichloroethenyl)-triphenylphosphanium.

Molecular Properties

Compound Name(1-acetamido-2,2-dichloroethenyl)-triphenylphosphanium
PubChem CID3089990
Molecular FormulaC22H19Cl2NOP+
Molecular Weight415.28 g/mol
Exact Mass414.06
IUPAC Name(1-acetamido-2,2-dichloroethenyl)-triphenylphosphanium
SMILESCC(=O)NC(=C(Cl)Cl)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H18Cl2NOP/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/p+1
InChIKeyJNDGXRKGNNSLGL-UHFFFAOYSA-O
XLogP4.72
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.28
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1-acetamido-2,2-dichloroethenyl)-triphenylphosphanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1-acetamido-2,2-dichloroethenyl)-triphenylphosphanium?
The IUPAC name of (1-acetamido-2,2-dichloroethenyl)-triphenylphosphanium (CID 3089990) is (1-acetamido-2,2-dichloroethenyl)-triphenylphosphanium.
What is the SMILES notation for (1-acetamido-2,2-dichloroethenyl)-triphenylphosphanium?
The canonical SMILES for (1-acetamido-2,2-dichloroethenyl)-triphenylphosphanium is CC(=O)NC(=C(Cl)Cl)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (1-acetamido-2,2-dichloroethenyl)-triphenylphosphanium?
The InChIKey is JNDGXRKGNNSLGL-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H18Cl2NOP/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/p+1.
What are the key properties of (1-acetamido-2,2-dichloroethenyl)-triphenylphosphanium?
(1-acetamido-2,2-dichloroethenyl)-triphenylphosphanium has a molecular weight of 415.28 g/mol, XLogP of 4.72, 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 is sourced from PubChem (CID 3089990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).