disodium 2-{4-[2-(1-hydroxy-4-sulfonatonaphthalen-2-yl)diazen-1-yl]phenyl}-6-methyl-1,3-benzothiazole-7-sulfonate

• ChemBase ID: 108681
• Molecular Formular: C24H15N3Na2O7S3
• Molecular Mass: 599.56634
• Monoisotopic Mass: 598.9867514
• SMILES: [Na+].[Na+].Cc1c(c2c(cc1)nc(s2)c1ccc(cc1)/N=N/c1c(O)c2c(cccc2)c(c1)S(=O)(=O)[O-])S(=O)(=O)[O-]
• Canonical SMILES: Oc1c(/N=N/c2ccc(cc2)c2nc3c(s2)c(c(cc3)C)S(=O)(=O)[O-])cc(c2c1cccc2)S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C24H17N3O7S3.2Na/c1-13-6-11-18-22(23(13)37(32,33)34)35-24(25-18)14-7-9-15(10-8-14)26-27-19-12-20(36(29,30)31)16-4-2-3-5-17(16)21(19)28;;/h2-12,28H,1H3,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2
• InChIKey: IUCFJXIRNJWRPI-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 2-{4-[2-(1-hydroxy-4-sulfonatonaphthalen-2-yl)diazen-1-yl]phenyl}-6-methyl-1,3-benzothiazole-7-sulfonate
• IUPAC Traditional name: dipotassium 2-{4-[2-(1-hydroxy-4-sulfonatonaphthalen-2-yl)diazen-1-yl]phenyl}-6-methyl-1,3-benzothiazole-7-sulfonate
• Synonyms: C I 14780; Direct Red 45; THIAZINE RED

Database IDs

• CAS Number: 2150-33-6
• PubChem SID: 162094406
• PubChem CID: 5488916

CALCULATED PROPERTIES

• Acid pKa: -3.2914536
• H Acceptors: 10
• H Donor: 1
• LogD (pH = 5.5): 1.3524613
• LogD (pH = 7.4): 1.3524015
• Log P: 1.5862539
• Molar Refractivity: 149.0232 cm^3
• Polarizability: 56.008087 Å^3
• Polar Surface Area: 172.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false