sodium 3,6-dichloro-2-{3-[(4-ethoxy-2-sulfophenyl)imino]-6-[(4-ethoxyphenyl)amino]-3H-xanthen-9-yl}benzoate

• ChemBase ID: 111559
• Molecular Formular: C36H27Cl2N2NaO8S
• Molecular Mass: 741.56895
• Monoisotopic Mass: 740.07628648
• SMILES: [Na+].CCOc1ccc(Nc2cc3c(cc2)c(c2cc/c(=N\c4c(cc(OCC)cc4)S(=O)(=O)O)/cc2o3)c2c(Cl)ccc(Cl)c2C(=O)[O-])cc1
• Canonical SMILES: CCOc1ccc(cc1)Nc1ccc2c(c1)oc1c(c2c2c(Cl)ccc(c2C(=O)[O-])Cl)cc/c(=N\c2ccc(cc2S(=O)(=O)O)OCC)/c1.[Na+]
• InChI: InChI=1S/C36H28Cl2N2O8S.Na/c1-3-46-23-9-5-20(6-10-23)39-21-7-12-25-30(17-21)48-31-18-22(40-29-16-11-24(47-4-2)19-32(29)49(43,44)45)8-13-26(31)33(25)34-27(37)14-15-28(38)35(34)36(41)42;/h5-19,39H,3-4H2,1-2H3,(H,41,42)(H,43,44,45);/q;+1/p-1
• InChIKey: SNKAETNQJVDAOJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3,6-dichloro-2-{3-[(4-ethoxy-2-sulfophenyl)imino]-6-[(4-ethoxyphenyl)amino]-3H-xanthen-9-yl}benzoate
• IUPAC Traditional name: potassium 3,6-dichloro-2-{3-[(4-ethoxy-2-sulfophenyl)imino]-6-[(4-ethoxyphenyl)amino]xanthen-9-yl}benzoate
• Synonyms: VIOLAMINE 3B

Database IDs

• PubChem SID: 162106549
• PubChem CID: 25113598

CALCULATED PROPERTIES

• Acid pKa: -3.2055204
• H Acceptors: 10
• H Donor: 2
• LogD (pH = 5.5): 4.1228724
• LogD (pH = 7.4): 2.0300014
• Log P: 7.668329
• Molar Refractivity: 212.1563 cm^3
• Polarizability: 71.74235 Å^3
• Polar Surface Area: 146.58 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05219875

MP Biomedicals Rare Chemical collection