disodium 5,12-dihydro-5,7,12,14-tetraazapentacene-2,9-disulfonate

• ChemBase ID: 176431
• Molecular Formular: C18H10N4Na2O6S2
• Molecular Mass: 488.40474
• Monoisotopic Mass: 487.98371462
• SMILES: c1c(cc2c(c1)[nH]c1c(n2)cc2c(c1)nc1c([nH]2)ccc(c1)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
• Canonical SMILES: [O-]S(=O)(=O)c1ccc2c(c1)nc1c([nH]2)cc2c(c1)[nH]c1c(n2)cc(cc1)S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C18H12N4O6S2.2Na/c23-29(24,25)9-1-3-11-13(5-9)21-17-8-16-18(7-15(17)19-11)22-14-6-10(30(26,27)28)2-4-12(14)20-16;;/h1-8,19-20H,(H,23,24,25)(H,26,27,28);;/q;2*+1/p-2
• InChIKey: XLNKBYYWZULHIR-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 5,12-dihydro-5,7,12,14-tetraazapentacene-2,9-disulfonate
• IUPAC Traditional name: disodium 5,12-dihydro-5,7,12,14-tetraazapentacene-2,9-disulfonate
• Synonyms: 5,12-Dihydroquinoxalino[2,3-b]phenazine-2,9-disulfonic Acid Sodium Salt; Jing Ming; Phacolin; Quinax; Phacolysine Sodium Salt

Database IDs

• CAS Number: 3863-80-7
• PubChem SID: 164232341
• PubChem CID: 165166

CALCULATED PROPERTIES

• Acid pKa: -2.7317963
• H Acceptors: 10
• H Donor: 2
• LogD (pH = 5.5): -0.28099492
• LogD (pH = 7.4): -2.0843353
• Log P: 1.8732029
• Molar Refractivity: 115.3214 cm^3
• Polarizability: 41.124905 Å^3
• Polar Surface Area: 163.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P294500

Ophthalmologic eye lotions containing polymers with side-chains of phosphorylcholine analogs.

REFERENCES

• Eyada, K.A., et al.: Metab. Pediatric Ophthalmol., 5, 99 (1981)
• Chasovnikova, L.V., et al.: Biochemistry International, 20, 1097 (1981)