[(2-chloroacetyl)amino]methyl-triphenylphosphanium

C21H20ClNOP+ — CID 4061681

IUPAC[(2-chloroacetyl)amino]methyl-triphenylphosphanium
SMILESO=C(CCl)NC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H19ClNOP/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/p+1
InChIKeyLPDODXJFQOXDAC-UHFFFAOYSA-O
MW368.82 g/mol
LogP3.29
Rot. Bonds6

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

[(2-chloroacetyl)amino]methyl-triphenylphosphanium (PubChem CID 4061681) has the molecular formula C21H20ClNOP+ and a molecular weight of 368.82 g/mol. Its IUPAC name is [(2-chloroacetyl)amino]methyl-triphenylphosphanium.

Molecular Properties

Compound Name[(2-chloroacetyl)amino]methyl-triphenylphosphanium
PubChem CID4061681
Molecular FormulaC21H20ClNOP+
Molecular Weight368.82 g/mol
Exact Mass368.10
IUPAC Name[(2-chloroacetyl)amino]methyl-triphenylphosphanium
SMILESO=C(CCl)NC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H19ClNOP/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/p+1
InChIKeyLPDODXJFQOXDAC-UHFFFAOYSA-O
XLogP3.29
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 53.29
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?
The IUPAC name of [(2-chloroacetyl)amino]methyl-triphenylphosphanium (CID 4061681) is [(2-chloroacetyl)amino]methyl-triphenylphosphanium.
What is the SMILES notation for [(2-chloroacetyl)amino]methyl-triphenylphosphanium?
The canonical SMILES for [(2-chloroacetyl)amino]methyl-triphenylphosphanium is O=C(CCl)NC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(2-chloroacetyl)amino]methyl-triphenylphosphanium?
The InChIKey is LPDODXJFQOXDAC-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H19ClNOP/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/p+1.
What are the key properties of [(2-chloroacetyl)amino]methyl-triphenylphosphanium?
[(2-chloroacetyl)amino]methyl-triphenylphosphanium has a molecular weight of 368.82 g/mol, XLogP of 3.29, 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 is sourced from PubChem (CID 4061681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).