4-[(4-{bis[4-({4-[(sodiooxy)sulfonyl]phenyl}amino)phenyl]methylidene}cyclohexa-2,5-dien-1-ylidene)amino]benzene-1-sulfonic acid

• ChemBase ID: 107553
• Molecular Formular: C37H27N3Na2O9S3
• Molecular Mass: 799.79952
• Monoisotopic Mass: 799.07048102
• SMILES: OS(=O)(=O)c1ccc(cc1)/N=C/1\C=C/C(=C(/c2ccc(Nc3ccc(cc3)S(=O)(=O)O[Na])cc2)\c2ccc(Nc3ccc(cc3)S(=O)(=O)O[Na])cc2)/C=C1
• Canonical SMILES: [Na]OS(=O)(=O)c1ccc(cc1)Nc1ccc(cc1)/C(=C/1\C=C/C(=N/c2ccc(cc2)S(=O)(=O)O)/C=C1)/c1ccc(cc1)Nc1ccc(cc1)S(=O)(=O)O[Na]
• InChI: InChI=1S/C37H29N3O9S3.2Na/c41-50(42,43)34-19-13-31(14-20-34)38-28-7-1-25(2-8-28)37(26-3-9-29(10-4-26)39-32-15-21-35(22-16-32)51(44,45)46)27-5-11-30(12-6-27)40-33-17-23-36(24-18-33)52(47,48)49;;/h1-24,38-39H,(H,41,42,43)(H,44,45,46)(H,47,48,49);;/q;2*+1/p-2
• InChIKey: MCPLVIGCWWTHFH-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-{bis[4-({4-[(sodiooxy)sulfonyl]phenyl}amino)phenyl]methylidene}cyclohexa-2,5-dien-1-ylidene)amino]benzene-1-sulfonic acid
• IUPAC Traditional name: 4-({4-[bis(4-{[4-(sodiooxysulfonyl)phenyl]amino}phenyl)methylidene]cyclohexa-2,5-dien-1-ylidene}amino)benzenesulfonic acid
• Synonyms: BAVARIAN BLUE; METHYL BLUE

Database IDs

• CAS Number: 28983-56-4
• EC Number: 249-352-9
• PubChem SID: 162088329
• PubChem CID: 24801911

CALCULATED PROPERTIES

• Acid pKa: -2.6259503
• H Acceptors: 10
• H Donor: 3
• LogD (pH = 5.5): 8.36509
• LogD (pH = 7.4): 8.265283
• Log P: 8.366495
• Molar Refractivity: 209.238 cm^3
• Polarizability: 80.74458 Å^3
• Polar Surface Area: 177.53 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: DB5044700

DETAILS

MP Biomedicals - 05204148

MP Biomedicals Rare Chemical collection