disodium 3-amino-4-(2-{4-[4-(2-{4-[(4-methylbenzenesulfonyl)oxy]phenyl}diazen-1-yl)phenyl]phenyl}diazen-1-yl)naphthalene-2,7-disulfonate

• ChemBase ID: 110282
• Molecular Formular: C35H25N5Na2O9S3
• Molecular Mass: 801.77564
• Monoisotopic Mass: 801.06097897
• SMILES: [Na+].[Na+].Cc1ccc(cc1)S(=O)(=O)Oc1ccc(cc1)/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1c2ccc(cc2cc(c1N)S(=O)(=O)[O-])S(=O)(=O)[O-]
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)Oc1ccc(cc1)/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1c2ccc(cc2cc(c1N)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C35H27N5O9S3.2Na/c1-22-2-16-30(17-3-22)52(47,48)49-29-14-12-28(13-15-29)38-37-26-8-4-23(5-9-26)24-6-10-27(11-7-24)39-40-35-32-19-18-31(50(41,42)43)20-25(32)21-33(34(35)36)51(44,45)46;;/h2-21H,36H2,1H3,(H,41,42,43)(H,44,45,46);;/q;2*+1/p-2
• InChIKey: NJXPQVNXQNPYRT-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 3-amino-4-(2-{4-[4-(2-{4-[(4-methylbenzenesulfonyl)oxy]phenyl}diazen-1-yl)phenyl]phenyl}diazen-1-yl)naphthalene-2,7-disulfonate
• IUPAC Traditional name: dipotassium 3-amino-4-(2-{4-[4-(2-{4-[(4-methylbenzenesulfonyl)oxy]phenyl}diazen-1-yl)phenyl]phenyl}diazen-1-yl)naphthalene-2,7-disulfonate
• Synonyms: BENZYL ORANGE

Database IDs

• CAS Number: 2429-80-3
• EC Number: 219-389-5
• PubChem SID: 162095768
• PubChem CID: 17063

CALCULATED PROPERTIES

• Acid pKa: -4.2407336
• H Acceptors: 13
• H Donor: 1
• LogD (pH = 5.5): 3.9320848
• LogD (pH = 7.4): 3.9320726
• Log P: 4.9296236
• Molar Refractivity: 199.908 cm^3
• Polarizability: 77.53026 Å^3
• Polar Surface Area: 233.23 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05214416

MP Biomedicals Rare Chemical collection