disodium 7-(ethylamino)-8-{2-[4-(4-{2-[2-(ethylamino)-7-sulfonatonaphthalen-1-yl]diazen-1-yl}-3-methylphenyl)-2-methylphenyl]diazen-1-yl}naphthalene-2-sulfonate

• ChemBase ID: 111131
• Molecular Formular: C38H34N6Na2O6S2
• Molecular Mass: 780.8227
• Monoisotopic Mass: 780.1776634
• SMILES: [Na+].[Na+].CCNc1ccc2ccc(cc2c1/N=N/c1c(C)cc(cc1)c1cc(C)c(cc1)/N=N/c1c2cc(ccc2ccc1NCC)S(=O)(=O)[O-])S(=O)(=O)[O-]
• Canonical SMILES: CCNc1ccc2c(c1/N=N/c1ccc(cc1C)c1ccc(c(c1)C)/N=N/c1c(NCC)ccc3c1cc(cc3)S(=O)(=O)[O-])cc(cc2)S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C38H36N6O6S2.2Na/c1-5-39-35-17-9-25-7-13-29(51(45,46)47)21-31(25)37(35)43-41-33-15-11-27(19-23(33)3)28-12-16-34(24(4)20-28)42-44-38-32-22-30(52(48,49)50)14-8-26(32)10-18-36(38)40-6-2;;/h7-22,39-40H,5-6H2,1-4H3,(H,45,46,47)(H,48,49,50);;/q;2*+1/p-2
• InChIKey: XVCXCODNNRPZBL-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 7-(ethylamino)-8-{2-[4-(4-{2-[2-(ethylamino)-7-sulfonatonaphthalen-1-yl]diazen-1-yl}-3-methylphenyl)-2-methylphenyl]diazen-1-yl}naphthalene-2-sulfonate
• IUPAC Traditional name: dipotassium 7-(ethylamino)-8-{2-[4-(4-{2-[2-(ethylamino)-7-sulfonatonaphthalen-1-yl]diazen-1-yl}-3-methylphenyl)-2-methylphenyl]diazen-1-yl}naphthalene-2-sulfonate
• Synonyms: ROSAZURIN B

Database IDs

• PubChem SID: 162106471
• PubChem CID: 44135901

CALCULATED PROPERTIES

• Acid pKa: -2.3251796
• H Acceptors: 12
• H Donor: 2
• LogD (pH = 5.5): 4.712053
• LogD (pH = 7.4): 4.706316
• Log P: 8.082735
• Molar Refractivity: 211.7014 cm^3
• Polarizability: 80.89344 Å^3
• Polar Surface Area: 187.9 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05217896

MP Biomedicals Rare Chemical collection