(2,2-dimethylpropanoylamino)methyl-triphenylphosphanium;hydrochloride

C24H28ClNOP+ — CID 126959458

IUPAC(2,2-dimethylpropanoylamino)methyl-triphenylphosphanium;hydrochloride
SMILESCC(C)(C)C(=O)NC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.Cl
InChIInChI=1S/C24H26NOP.ClH/c1-24(2,3)23(26)25-19-27(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;/h4-18H,19H2,1-3H3;1H/p+1
InChIKeyHJQLZRPRSHLGBT-UHFFFAOYSA-O
MW412.92 g/mol
LogP4.52
Rot. Bonds5

About (2,2-dimethylpropanoylamino)methyl-triphenylphosphanium;hydrochloride

(2,2-dimethylpropanoylamino)methyl-triphenylphosphanium;hydrochloride (PubChem CID 126959458) has the molecular formula C24H28ClNOP+ and a molecular weight of 412.92 g/mol. Its IUPAC name is (2,2-dimethylpropanoylamino)methyl-triphenylphosphanium;hydrochloride.

Molecular Properties

Compound Name(2,2-dimethylpropanoylamino)methyl-triphenylphosphanium;hydrochloride
PubChem CID126959458
Molecular FormulaC24H28ClNOP+
Molecular Weight412.92 g/mol
Exact Mass412.16
IUPAC Name(2,2-dimethylpropanoylamino)methyl-triphenylphosphanium;hydrochloride
SMILESCC(C)(C)C(=O)NC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.Cl
InChIInChI=1S/C24H26NOP.ClH/c1-24(2,3)23(26)25-19-27(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;/h4-18H,19H2,1-3H3;1H/p+1
InChIKeyHJQLZRPRSHLGBT-UHFFFAOYSA-O
XLogP4.52
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2,2-dimethylpropanoylamino)methyl-triphenylphosphanium;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethylpropanoylamino)methyl-triphenylphosphanium;hydrochloride?
The IUPAC name of (2,2-dimethylpropanoylamino)methyl-triphenylphosphanium;hydrochloride (CID 126959458) is (2,2-dimethylpropanoylamino)methyl-triphenylphosphanium;hydrochloride.
What is the SMILES notation for (2,2-dimethylpropanoylamino)methyl-triphenylphosphanium;hydrochloride?
The canonical SMILES for (2,2-dimethylpropanoylamino)methyl-triphenylphosphanium;hydrochloride is CC(C)(C)C(=O)NC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.Cl.
What is the InChIKey of (2,2-dimethylpropanoylamino)methyl-triphenylphosphanium;hydrochloride?
The InChIKey is HJQLZRPRSHLGBT-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H26NOP.ClH/c1-24(2,3)23(26)25-19-27(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;/h4-18H,19H2,1-3H3;1H/p+1.
What are the key properties of (2,2-dimethylpropanoylamino)methyl-triphenylphosphanium;hydrochloride?
(2,2-dimethylpropanoylamino)methyl-triphenylphosphanium;hydrochloride has a molecular weight of 412.92 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethylpropanoylamino)methyl-triphenylphosphanium;hydrochloride is sourced from PubChem (CID 126959458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).