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

C22H19Cl3NO5P — CID 45048104

IUPAC(1-acetamido-2,2-dichloroethenyl)-triphenylphosphanium perchlorate
SMILESCC(=O)NC(=C(Cl)Cl)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C22H18Cl2NOP.ClHO4/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;2-1(3,4)5/h2-16H,1H3;(H,2,3,4,5)
InChIKeyVMRGQGWZMUPHTN-UHFFFAOYSA-N
MW514.73 g/mol
LogP-0.04
Rot. Bonds5

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

(1-acetamido-2,2-dichloroethenyl)-triphenylphosphanium perchlorate (PubChem CID 45048104) has the molecular formula C22H19Cl3NO5P and a molecular weight of 514.73 g/mol. Its IUPAC name is (1-acetamido-2,2-dichloroethenyl)-triphenylphosphanium perchlorate.

Molecular Properties

Compound Name(1-acetamido-2,2-dichloroethenyl)-triphenylphosphanium perchlorate
PubChem CID45048104
Molecular FormulaC22H19Cl3NO5P
Molecular Weight514.73 g/mol
Exact Mass513.01
IUPAC Name(1-acetamido-2,2-dichloroethenyl)-triphenylphosphanium perchlorate
SMILESCC(=O)NC(=C(Cl)Cl)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C22H18Cl2NOP.ClHO4/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;2-1(3,4)5/h2-16H,1H3;(H,2,3,4,5)
InChIKeyVMRGQGWZMUPHTN-UHFFFAOYSA-N
XLogP-0.04
TPSA121.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.73
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 perchlorate?
The IUPAC name of (1-acetamido-2,2-dichloroethenyl)-triphenylphosphanium perchlorate (CID 45048104) is (1-acetamido-2,2-dichloroethenyl)-triphenylphosphanium perchlorate.
What is the SMILES notation for (1-acetamido-2,2-dichloroethenyl)-triphenylphosphanium perchlorate?
The canonical SMILES for (1-acetamido-2,2-dichloroethenyl)-triphenylphosphanium perchlorate is CC(=O)NC(=C(Cl)Cl)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of (1-acetamido-2,2-dichloroethenyl)-triphenylphosphanium perchlorate?
The InChIKey is VMRGQGWZMUPHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2NOP.ClHO4/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;2-1(3,4)5/h2-16H,1H3;(H,2,3,4,5).
What are the key properties of (1-acetamido-2,2-dichloroethenyl)-triphenylphosphanium perchlorate?
(1-acetamido-2,2-dichloroethenyl)-triphenylphosphanium perchlorate has a molecular weight of 514.73 g/mol, XLogP of -0.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetamido-2,2-dichloroethenyl)-triphenylphosphanium perchlorate is sourced from PubChem (CID 45048104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).