sodium 3-{3-[(E)-[(dimethylamino)methylidene]amino]-2,4,6-triiodophenyl}propanoate

• ChemBase ID: 53544
• Molecular Formular: C12H12I3N2NaO2
• Molecular Mass: 619.93906
• Monoisotopic Mass: 619.79306592
• SMILES: c1(c(c(c(cc1I)I)CCC(=O)[O-])I)/N=C/N(C)C.[Na+]
• Canonical SMILES: [O-]C(=O)CCc1c(I)cc(c(c1I)/N=C/N(C)C)I.[Na+]
• InChI: InChI=1S/C12H13I3N2O2.Na/c1-17(2)6-16-12-9(14)5-8(13)7(11(12)15)3-4-10(18)19;/h5-6H,3-4H2,1-2H3,(H,18,19);/q;+1/p-1/b16-6+
• InChIKey: ZFHZUGUCWJVEQC-FPUQOWELSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-{3-[(E)-[(dimethylamino)methylidene]amino]-2,4,6-triiodophenyl}propanoate
• IUPAC Traditional name: sodium 3-{3-[(E)-[(dimethylamino)methylidene]amino]-2,4,6-triiodophenyl}propanoate
• Synonyms: Sodium 3-(3-{[(dimethylamino)methylene]amino}-2,4,6-triiodophenyl)propanoate

Database IDs

• CAS Number: 1221-56-3
• MDL Number: MFCD01722149
• PubChem SID: 162058307
• PubChem CID: 23671932

CALCULATED PROPERTIES

• Acid pKa: 1.9857011
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1262279
• LogD (pH = 7.4): 0.99790895
• Log P: 3.4028895
• Molar Refractivity: 115.7456 cm^3
• Polarizability: 39.764698 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false