(2,4-dichlorophenyl)methyl-tris[4-(dimethylamino)phenyl]phosphanium chloride

C31H35Cl3N3P — CID 3056471

IUPAC(2,4-dichlorophenyl)methyl-tris[4-(dimethylamino)phenyl]phosphanium chloride
SMILESCN(C)c1ccc([P+](Cc2ccc(Cl)cc2Cl)(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1.[Cl-]
InChIInChI=1S/C31H35Cl2N3P.ClH/c1-34(2)25-9-15-28(16-10-25)37(22-23-7-8-24(32)21-31(23)33,29-17-11-26(12-18-29)35(3)4)30-19-13-27(14-20-30)36(5)6;/h7-21H,22H2,1-6H3;1H/q+1;/p-1
InChIKeyZKLNYQQXNDTCLR-UHFFFAOYSA-M
MW586.98 g/mol
LogP3.69
Rot. Bonds8

About (2,4-dichlorophenyl)methyl-tris[4-(dimethylamino)phenyl]phosphanium chloride

(2,4-dichlorophenyl)methyl-tris[4-(dimethylamino)phenyl]phosphanium chloride (PubChem CID 3056471) has the molecular formula C31H35Cl3N3P and a molecular weight of 586.98 g/mol. Its IUPAC name is (2,4-dichlorophenyl)methyl-tris[4-(dimethylamino)phenyl]phosphanium chloride.

Molecular Properties

Compound Name(2,4-dichlorophenyl)methyl-tris[4-(dimethylamino)phenyl]phosphanium chloride
PubChem CID3056471
Molecular FormulaC31H35Cl3N3P
Molecular Weight586.98 g/mol
Exact Mass585.16
IUPAC Name(2,4-dichlorophenyl)methyl-tris[4-(dimethylamino)phenyl]phosphanium chloride
SMILESCN(C)c1ccc([P+](Cc2ccc(Cl)cc2Cl)(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1.[Cl-]
InChIInChI=1S/C31H35Cl2N3P.ClH/c1-34(2)25-9-15-28(16-10-25)37(22-23-7-8-24(32)21-31(23)33,29-17-11-26(12-18-29)35(3)4)30-19-13-27(14-20-30)36(5)6;/h7-21H,22H2,1-6H3;1H/q+1;/p-1
InChIKeyZKLNYQQXNDTCLR-UHFFFAOYSA-M
XLogP3.69
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.98
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,4-dichlorophenyl)methyl-tris[4-(dimethylamino)phenyl]phosphanium chloride?
The IUPAC name of (2,4-dichlorophenyl)methyl-tris[4-(dimethylamino)phenyl]phosphanium chloride (CID 3056471) is (2,4-dichlorophenyl)methyl-tris[4-(dimethylamino)phenyl]phosphanium chloride.
What is the SMILES notation for (2,4-dichlorophenyl)methyl-tris[4-(dimethylamino)phenyl]phosphanium chloride?
The canonical SMILES for (2,4-dichlorophenyl)methyl-tris[4-(dimethylamino)phenyl]phosphanium chloride is CN(C)c1ccc([P+](Cc2ccc(Cl)cc2Cl)(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1.[Cl-].
What is the InChIKey of (2,4-dichlorophenyl)methyl-tris[4-(dimethylamino)phenyl]phosphanium chloride?
The InChIKey is ZKLNYQQXNDTCLR-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H35Cl2N3P.ClH/c1-34(2)25-9-15-28(16-10-25)37(22-23-7-8-24(32)21-31(23)33,29-17-11-26(12-18-29)35(3)4)30-19-13-27(14-20-30)36(5)6;/h7-21H,22H2,1-6H3;1H/q+1;/p-1.
What are the key properties of (2,4-dichlorophenyl)methyl-tris[4-(dimethylamino)phenyl]phosphanium chloride?
(2,4-dichlorophenyl)methyl-tris[4-(dimethylamino)phenyl]phosphanium chloride has a molecular weight of 586.98 g/mol, XLogP of 3.69, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichlorophenyl)methyl-tris[4-(dimethylamino)phenyl]phosphanium chloride is sourced from PubChem (CID 3056471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).