(diaminomethylidene)(ethyl)oxidanium chloride

• ChemBase ID: 287425
• Molecular Formular: C3H9ClN2O
• Molecular Mass: 124.56936
• Monoisotopic Mass: 124.0403406
• SMILES: [O+](=C(N)N)CC.[Cl-]
• Canonical SMILES: CC[O+]=C(N)N.[Cl-]
• InChI: InChI=1S/C3H9N2O.ClH/c1-2-6-3(4)5;/h2,4-5H2,1H3;1H/q+1;/p-1
• InChIKey: JMYSKKZGCYBTLU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (diaminomethylidene)(ethyl)oxidanium chloride
• IUPAC Traditional name: (diaminomethylidene)(ethyl)oxidanium chloride
• Synonyms: Ethyl carbamimidate hydrochloride

Database IDs

• CAS Number: 31407-74-6
• MDL Number: MFCD07438010
• PubChem SID: 180672956
• PubChem CID: 3015562

CALCULATED PROPERTIES

• Acid pKa: 12.11874
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6895001
• LogD (pH = 7.4): -0.6895077
• Log P: -0.6895
• Molar Refractivity: 35.2599 cm^3
• Polarizability: 9.123852 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%