(3-carbamoyl-3,3-diphenylpropyl)(methyl)bis(propan-2-yl)azanium iodide

• ChemBase ID: 130666
• Molecular Formular: C23H33IN2O
• Molecular Mass: 480.42539
• Monoisotopic Mass: 480.16376169
• SMILES: CC(C)[N+](C)(CCC(c1ccccc1)(c1ccccc1)C(=O)N)C(C)C.[I-]
• Canonical SMILES: CC([N+](C(C)C)(CCC(c1ccccc1)(c1ccccc1)C(=O)N)C)C.[I-]
• InChI: InChI=1S/C23H32N2O.HI/c1-18(2)25(5,19(3)4)17-16-23(22(24)26,20-12-8-6-9-13-20)21-14-10-7-11-15-21;/h6-15,18-19H,16-17H2,1-5H3,(H-,24,26);1H
• InChIKey: BFSMWENDZZIWPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-carbamoyl-3,3-diphenylpropyl)(methyl)bis(propan-2-yl)azanium iodide
• IUPAC Traditional name: isopropamide iodide
• Synonyms: Isopropamide iodide; 异丙碘胺

Database IDs

• CAS Number: 71-81-8
• EC Number: 200-766-8
• MDL Number: MFCD00063513
• PubChem SID: 24896128; 162224944
• PubChem CID: 6284

CALCULATED PROPERTIES

• Acid pKa: 16.314844
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.13792199
• LogD (pH = 7.4): 0.13792323
• Log P: 0.13792197
• Molar Refractivity: 120.7427 cm^3
• Polarizability: 42.898727 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: BP0693200
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥95%