(2,2-dichloro-1-formamidoethenyl)-triphenylphosphanium perchlorate

C21H17Cl3NO5P — CID 11663359

IUPAC(2,2-dichloro-1-formamidoethenyl)-triphenylphosphanium perchlorate
SMILESO=CNC(=C(Cl)Cl)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C21H16Cl2NOP.ClHO4/c22-20(23)21(24-16-25)26(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19;2-1(3,4)5/h1-16H;(H,2,3,4,5)
InChIKeyJWJPLHVKKRQCKE-UHFFFAOYSA-N
MW500.70 g/mol
LogP-0.43
Rot. Bonds6

About (2,2-dichloro-1-formamidoethenyl)-triphenylphosphanium perchlorate

(2,2-dichloro-1-formamidoethenyl)-triphenylphosphanium perchlorate (PubChem CID 11663359) has the molecular formula C21H17Cl3NO5P and a molecular weight of 500.70 g/mol. Its IUPAC name is (2,2-dichloro-1-formamidoethenyl)-triphenylphosphanium perchlorate.

Molecular Properties

Compound Name(2,2-dichloro-1-formamidoethenyl)-triphenylphosphanium perchlorate
PubChem CID11663359
Molecular FormulaC21H17Cl3NO5P
Molecular Weight500.70 g/mol
Exact Mass498.99
IUPAC Name(2,2-dichloro-1-formamidoethenyl)-triphenylphosphanium perchlorate
SMILESO=CNC(=C(Cl)Cl)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C21H16Cl2NOP.ClHO4/c22-20(23)21(24-16-25)26(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19;2-1(3,4)5/h1-16H;(H,2,3,4,5)
InChIKeyJWJPLHVKKRQCKE-UHFFFAOYSA-N
XLogP-0.43
TPSA121.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.70
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,2-dichloro-1-formamidoethenyl)-triphenylphosphanium perchlorate?
The IUPAC name of (2,2-dichloro-1-formamidoethenyl)-triphenylphosphanium perchlorate (CID 11663359) is (2,2-dichloro-1-formamidoethenyl)-triphenylphosphanium perchlorate.
What is the SMILES notation for (2,2-dichloro-1-formamidoethenyl)-triphenylphosphanium perchlorate?
The canonical SMILES for (2,2-dichloro-1-formamidoethenyl)-triphenylphosphanium perchlorate is O=CNC(=C(Cl)Cl)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of (2,2-dichloro-1-formamidoethenyl)-triphenylphosphanium perchlorate?
The InChIKey is JWJPLHVKKRQCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2NOP.ClHO4/c22-20(23)21(24-16-25)26(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19;2-1(3,4)5/h1-16H;(H,2,3,4,5).
What are the key properties of (2,2-dichloro-1-formamidoethenyl)-triphenylphosphanium perchlorate?
(2,2-dichloro-1-formamidoethenyl)-triphenylphosphanium perchlorate has a molecular weight of 500.70 g/mol, XLogP of -0.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dichloro-1-formamidoethenyl)-triphenylphosphanium perchlorate is sourced from PubChem (CID 11663359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).