tetrasodium 4-acetamido-5-oxo-6-(2-{7-sulfonato-4-[2-(4-sulfonatophenyl)diazen-1-yl]naphthalen-1-yl}hydrazin-1-ylidene)-5,6-dihydronaphthalene-1,7-disulfonate

• ChemBase ID: 126227
• Molecular Formular: C28H17N5Na4O14S4
• Molecular Mass: 867.67876
• Monoisotopic Mass: 866.92456137
• SMILES: CC(=O)Nc1c2c(c(cc1)S(=O)(=O)[O-])C=C(/C(=N\Nc1c3cc(ccc3c(cc1)/N=N/c1ccc(cc1)S(=O)(=O)[O-])S(=O)(=O)[O-])/C2=O)S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
• Canonical SMILES: CC(=O)Nc1ccc(c2c1C(=O)/C(=N/Nc1ccc(c3c1cc(cc3)S(=O)(=O)[O-])/N=N/c1ccc(cc1)S(=O)(=O)[O-])/C(=C2)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C28H21N5O14S4.4Na/c1-14(34)29-23-10-11-24(50(42,43)44)20-13-25(51(45,46)47)27(28(35)26(20)23)33-32-22-9-8-21(18-7-6-17(12-19(18)22)49(39,40)41)31-30-15-2-4-16(5-3-15)48(36,37)38;;;;/h2-13,32H,1H3,(H,29,34)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47);;;;/q;4*+1/p-4
• InChIKey: AGKKBBSOKGLVTM-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrasodium 4-acetamido-5-oxo-6-(2-{7-sulfonato-4-[2-(4-sulfonatophenyl)diazen-1-yl]naphthalen-1-yl}hydrazin-1-ylidene)-5,6-dihydronaphthalene-1,7-disulfonate
• IUPAC Traditional name: tetrasodium 4-acetamido-5-oxo-6-(2-{7-sulfonato-4-[2-(4-sulfonatophenyl)diazen-1-yl]naphthalen-1-yl}hydrazin-1-ylidene)naphthalene-1,7-disulfonate
• Synonyms: C.I. Food Black 1; 1743 Black; Black PN; Blue Black BN; Brilliant Acid Black; C.I. 28440; Certicol Black PNW; Cilefa Black B; E 151; Edicol Supra Black BN; Hexacol Black PN; L Black 8000; Melan Black; Xylene Black F; Brilliant Black BN

Database IDs

• CAS Number: 2519-30-4
• PubChem SID: 162220567
• PubChem CID: 5359750
• Wikipedia Title: Brilliant_Black_BN

CALCULATED PROPERTIES

• Acid pKa: -3.2891617
• H Acceptors: 18
• H Donor: 2
• LogD (pH = 5.5): -5.3927717
• LogD (pH = 7.4): -5.3928256
• Log P: -3.213604
• Molar Refractivity: 181.5246 cm^3
• Polarizability: 70.30215 Å^3
• Polar Surface Area: 324.08 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false