2-{[4-(2-{4-[bis(carboxymethyl)amino]-2-sulfophenyl}ethenyl)-3-sulfophenyl](carboxymethyl)amino}acetic acid

• ChemBase ID: 112198
• Molecular Formular: C22H22N2O14S2
• Molecular Mass: 602.54508
• Monoisotopic Mass: 602.05124539
• SMILES: OC(=O)CN(CC(=O)O)c1ccc(/C=C/c2ccc(cc2S(=O)(=O)O)N(CC(=O)O)CC(=O)O)c(c1)S(=O)(=O)O
• Canonical SMILES: OC(=O)CN(c1ccc(c(c1)S(=O)(=O)O)/C=C/c1ccc(cc1S(=O)(=O)O)N(CC(=O)O)CC(=O)O)CC(=O)O
• InChI: InChI=1S/C22H22N2O14S2/c25-19(26)9-23(10-20(27)28)15-5-3-13(17(7-15)39(33,34)35)1-2-14-4-6-16(8-18(14)40(36,37)38)24(11-21(29)30)12-22(31)32/h1-8H,9-12H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32)(H,33,34,35)(H,36,37,38)
• InChIKey: ZMZINVWFOGDBHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(2-{4-[bis(carboxymethyl)amino]-2-sulfophenyl}ethenyl)-3-sulfophenyl](carboxymethyl)amino}acetic acid
• IUPAC Traditional name: {[4-(2-{4-[bis(carboxymethyl)amino]-2-sulfophenyl}ethenyl)-3-sulfophenyl](carboxymethyl)amino}acetic acid
• Synonyms: 4,4'-DIAMINO STILBENE-2,2'-DISULFONIC ACID N,N,N',N'-TETRA ACETIC ACID

Database IDs

• PubChem SID: 162106627
• PubChem CID: 19067435

CALCULATED PROPERTIES

• Acid pKa: -2.536613
• H Acceptors: 16
• H Donor: 6
• LogD (pH = 5.5): -12.326604
• LogD (pH = 7.4): -17.540825
• Log P: 0.80292124
• Molar Refractivity: 135.9534 cm^3
• Polarizability: 52.329926 Å^3
• Polar Surface Area: 264.42 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05222884

MP Biomedicals Rare Chemical collection