sulfuric acid bis(3-(dibutylamino)propyl 4-aminobenzoate)

• ChemBase ID: 92401
• Molecular Formular: C36H62N4O8S
• Molecular Mass: 710.96448
• Monoisotopic Mass: 710.42883596
• SMILES: OS(=O)(=O)O.CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1.CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1
• Canonical SMILES: OS(=O)(=O)O.CCCCN(CCCC)CCCOC(=O)c1ccc(cc1)N.CCCCN(CCCC)CCCOC(=O)c1ccc(cc1)N
• InChI: InChI=1S/2C18H30N2O2.H2O4S/c2*1-3-5-12-20(13-6-4-2)14-7-15-22-18(21)16-8-10-17(19)11-9-16;1-5(2,3)4/h2*8-11H,3-7,12-15,19H2,1-2H3;(H2,1,2,3,4)
• InChIKey: VWZAGCZUPZKTET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: sulfuric acid bis(3-(dibutylamino)propyl 4-aminobenzoate)
• IUPAC Traditional name: bis(butacaine); sulfuric acid
• Synonyms: Butacaine sulphate

Database IDs

• CAS Number: 149-15-5
• MDL Number: MFCD00269938
• PubChem SID: 162079099
• PubChem CID: 120185

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.38411018
• LogD (pH = 7.4): 0.8836578
• Log P: 3.8741992
• Molar Refractivity: 93.4154 cm^3
• Polarizability: 35.836945 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 24
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 155-157°C