[(2-chloroacetyl)amino]methyl-triphenylphosphanium chloride

C21H20Cl2NOP — CID 45048468

IUPAC[(2-chloroacetyl)amino]methyl-triphenylphosphanium chloride
SMILESO=C(CCl)NC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C21H19ClNOP.ClH/c22-16-21(24)23-17-25(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20;/h1-15H,16-17H2;1H
InChIKeyRRRSKZWJJZVXPE-UHFFFAOYSA-N
MW404.28 g/mol
LogP0.30
Rot. Bonds6

About [(2-chloroacetyl)amino]methyl-triphenylphosphanium chloride

[(2-chloroacetyl)amino]methyl-triphenylphosphanium chloride (PubChem CID 45048468) has the molecular formula C21H20Cl2NOP and a molecular weight of 404.28 g/mol. Its IUPAC name is [(2-chloroacetyl)amino]methyl-triphenylphosphanium chloride.

Molecular Properties

Compound Name[(2-chloroacetyl)amino]methyl-triphenylphosphanium chloride
PubChem CID45048468
Molecular FormulaC21H20Cl2NOP
Molecular Weight404.28 g/mol
Exact Mass403.07
IUPAC Name[(2-chloroacetyl)amino]methyl-triphenylphosphanium chloride
SMILESO=C(CCl)NC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C21H19ClNOP.ClH/c22-16-21(24)23-17-25(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20;/h1-15H,16-17H2;1H
InChIKeyRRRSKZWJJZVXPE-UHFFFAOYSA-N
XLogP0.30
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.28
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2-chloroacetyl)amino]methyl-triphenylphosphanium chloride?
The IUPAC name of [(2-chloroacetyl)amino]methyl-triphenylphosphanium chloride (CID 45048468) is [(2-chloroacetyl)amino]methyl-triphenylphosphanium chloride.
What is the SMILES notation for [(2-chloroacetyl)amino]methyl-triphenylphosphanium chloride?
The canonical SMILES for [(2-chloroacetyl)amino]methyl-triphenylphosphanium chloride is O=C(CCl)NC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-].
What is the InChIKey of [(2-chloroacetyl)amino]methyl-triphenylphosphanium chloride?
The InChIKey is RRRSKZWJJZVXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClNOP.ClH/c22-16-21(24)23-17-25(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20;/h1-15H,16-17H2;1H.
What are the key properties of [(2-chloroacetyl)amino]methyl-triphenylphosphanium chloride?
[(2-chloroacetyl)amino]methyl-triphenylphosphanium chloride has a molecular weight of 404.28 g/mol, XLogP of 0.30, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-chloroacetyl)amino]methyl-triphenylphosphanium chloride is sourced from PubChem (CID 45048468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).