[1-(hydroxyimino)-2-(triethylphosphaniumyl)ethyl]urea chloride

• ChemBase ID: 81327
• Molecular Formular: C9H21ClN3O2P
• Molecular Mass: 269.708701
• Monoisotopic Mass: 269.10599124
• SMILES: N(/C(=N\O)/C[P+](CC)(CC)CC)C(=O)N.[Cl-]
• Canonical SMILES: CC[P+](C/C(=N/O)/NC(=O)N)(CC)CC.[Cl-]
• InChI: InChI=1S/C9H20N3O2P.ClH/c1-4-15(5-2,6-3)7-8(12-14)11-9(10)13;/h4-7H2,1-3H3,(H3-,10,11,12,13,14);1H
• InChIKey: HPRXVQHGRJJDDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(hydroxyimino)-2-(triethylphosphaniumyl)ethyl]urea chloride
• IUPAC Traditional name: 1-(hydroxyimino)-2-(triethylphosphaniumyl)ethylurea chloride
• Synonyms: [2-[(aminocarbonyl)amino]-2-(hydroxyimino)ethyl](triethyl)phosphonium chloride

Database IDs

• MDL Number: MFCD00206264
• PubChem SID: 162068446
• PubChem CID: 6409793

CALCULATED PROPERTIES

• Acid pKa: 10.9423
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.5249671
• LogD (pH = 7.4): -0.5250892
• Log P: -0.5249654
• Molar Refractivity: 61.9085 cm^3
• Polarizability: 24.19454 Å^3
• Polar Surface Area: 87.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true