sodium 2-({bis[4-(dimethylamino)phenyl]carbamoyl}amino)acetate

• ChemBase ID: 291781
• Molecular Formular: C19H23N4NaO3
• Molecular Mass: 378.40069
• Monoisotopic Mass: 378.1667849
• SMILES: O=C([O-])CNC(=O)N(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1.[Na+]
• Canonical SMILES: CN(c1ccc(cc1)N(c1ccc(cc1)N(C)C)C(=O)NCC(=O)[O-])C.[Na+]
• InChI: InChI=1S/C19H24N4O3.Na/c1-21(2)14-5-9-16(10-6-14)23(19(26)20-13-18(24)25)17-11-7-15(8-12-17)22(3)4;/h5-12H,13H2,1-4H3,(H,20,26)(H,24,25);/q;+1/p-1
• InChIKey: VJGJSGZYXYOYQT-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-({bis[4-(dimethylamino)phenyl]carbamoyl}amino)acetate
• IUPAC Traditional name: sodium 2-({bis[4-(dimethylamino)phenyl]carbamoyl}amino)acetate
• Synonyms: Sodium 2-(3,3-bis(4-(dimethylamino)phenyl)ureido)acetate

Database IDs

• CAS Number: 115871-19-7
• MDL Number: MFCD03456542
• PubChem SID: 180677312
• PubChem CID: 23694772

CALCULATED PROPERTIES

• Acid pKa: 3.444235
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4111572
• LogD (pH = 7.4): -1.0130643
• Log P: 0.9296894
• Molar Refractivity: 113.1668 cm^3
• Polarizability: 37.812607 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%