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

C22H20Cl2INOP+ — CID 126960209

IUPAC(1-acetamido-2,2-dichloroethenyl)-triphenylphosphanium;hydroiodide
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/p+1
InChIKeyPJZRSNUCJQONMR-UHFFFAOYSA-O
MW543.19 g/mol
LogP5.34
Rot. Bonds5

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

(1-acetamido-2,2-dichloroethenyl)-triphenylphosphanium;hydroiodide (PubChem CID 126960209) has the molecular formula C22H20Cl2INOP+ and a molecular weight of 543.19 g/mol. Its IUPAC name is (1-acetamido-2,2-dichloroethenyl)-triphenylphosphanium;hydroiodide.

Molecular Properties

Compound Name(1-acetamido-2,2-dichloroethenyl)-triphenylphosphanium;hydroiodide
PubChem CID126960209
Molecular FormulaC22H20Cl2INOP+
Molecular Weight543.19 g/mol
Exact Mass541.97
IUPAC Name(1-acetamido-2,2-dichloroethenyl)-triphenylphosphanium;hydroiodide
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/p+1
InChIKeyPJZRSNUCJQONMR-UHFFFAOYSA-O
XLogP5.34
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.19
LogP ≤ 55.34
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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Frequently Asked Questions

What is the IUPAC name of (1-acetamido-2,2-dichloroethenyl)-triphenylphosphanium;hydroiodide?
The IUPAC name of (1-acetamido-2,2-dichloroethenyl)-triphenylphosphanium;hydroiodide (CID 126960209) is (1-acetamido-2,2-dichloroethenyl)-triphenylphosphanium;hydroiodide.
What is the SMILES notation for (1-acetamido-2,2-dichloroethenyl)-triphenylphosphanium;hydroiodide?
The canonical SMILES for (1-acetamido-2,2-dichloroethenyl)-triphenylphosphanium;hydroiodide is CC(=O)NC(=C(Cl)Cl)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.I.
What is the InChIKey of (1-acetamido-2,2-dichloroethenyl)-triphenylphosphanium;hydroiodide?
The InChIKey is PJZRSNUCJQONMR-UHFFFAOYSA-O. 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/p+1.
What are the key properties of (1-acetamido-2,2-dichloroethenyl)-triphenylphosphanium;hydroiodide?
(1-acetamido-2,2-dichloroethenyl)-triphenylphosphanium;hydroiodide has a molecular weight of 543.19 g/mol, XLogP of 5.34, 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;hydroiodide is sourced from PubChem (CID 126960209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).