sodium 5-methyl-2-({14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl}amino)benzene-1-sulfonate

• ChemBase ID: 108197
• Molecular Formular: C24H17N2NaO5S
• Molecular Mass: 468.45695
• Monoisotopic Mass: 468.07558694
• SMILES: [Na+].Cn1c(=O)cc2c3ccccc3c(=O)c3c(Nc4c(cc(C)cc4)S(=O)(=O)[O-])ccc1c23
• Canonical SMILES: Cc1ccc(c(c1)S(=O)(=O)[O-])Nc1ccc2c3c1c(=O)c1ccccc1c3cc(=O)n2C.[Na+]
• InChI: InChI=1S/C24H18N2O5S.Na/c1-13-7-8-17(20(11-13)32(29,30)31)25-18-9-10-19-22-16(12-21(27)26(19)2)14-5-3-4-6-15(14)24(28)23(18)22;/h3-12,25H,1-2H3,(H,29,30,31);/q;+1/p-1
• InChIKey: RNTNZRPCYDDMIA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 5-methyl-2-({14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl}amino)benzene-1-sulfonate
• IUPAC Traditional name: potassium 5-methyl-2-({14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl}amino)benzenesulfonate
• Synonyms: ALIZARIN RUBINOL

Database IDs

• CAS Number: 4478-76-6
• PubChem SID: 162093914
• PubChem CID: 23677992

CALCULATED PROPERTIES

• Acid pKa: -2.1914148
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.438372
• LogD (pH = 7.4): 2.4383693
• Log P: 2.894079
• Molar Refractivity: 129.4935 cm^3
• Polarizability: 45.894802 Å^3
• Polar Surface Area: 106.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05206444

MP Biomedicals Rare Chemical collection