sodium 2-{[7-(dimethylamino)-4-hydroxy-3-oxo-3H-phenoxazin-1-yl]amino}benzene-1-sulfonate

• ChemBase ID: 110214
• Molecular Formular: C20H16N3NaO6S
• Molecular Mass: 449.41231
• Monoisotopic Mass: 449.06575053
• SMILES: [Na+].CN(C)c1cc2c(cc1)nc1c(Nc3c(cccc3)S(=O)(=O)[O-])cc(=O)c(O)c1o2
• Canonical SMILES: O=c1cc(Nc2ccccc2S(=O)(=O)[O-])c2c(c1O)oc1c(n2)ccc(c1)N(C)C.[Na+]
• InChI: InChI=1S/C20H17N3O6S.Na/c1-23(2)11-7-8-12-16(9-11)29-20-18(22-12)14(10-15(24)19(20)25)21-13-5-3-4-6-17(13)30(26,27)28;/h3-10,21,25H,1-2H3,(H,26,27,28);/q;+1/p-1
• InChIKey: NNPXKLJNLJJCPX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-{[7-(dimethylamino)-4-hydroxy-3-oxo-3H-phenoxazin-1-yl]amino}benzene-1-sulfonate
• IUPAC Traditional name: potassium 2-{[7-(dimethylamino)-4-hydroxy-3-oxophenoxazin-1-yl]amino}benzenesulfonate
• Synonyms: DELPHINE BLUE

Database IDs

• PubChem SID: 162106345
• PubChem CID: 25113338

CALCULATED PROPERTIES

• Acid pKa: -2.1659467
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): -0.04842367
• LogD (pH = 7.4): -0.43213633
• Log P: 1.2598175
• Molar Refractivity: 115.7984 cm^3
• Polarizability: 41.636196 Å^3
• Polar Surface Area: 131.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true