azanyliumylidene 4-amino-1,3-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate

• ChemBase ID: 75330
• Molecular Formular: C14H8N2O7S
• Molecular Mass: 348.28752
• Monoisotopic Mass: 348.00522161
• SMILES: S(=O)(=O)(c1c(c2c(c(c1O)N)C(=O)c1ccccc1C2=O)O)[O-].[N+]
• Canonical SMILES: O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2N)O)S(=O)(=O)[O-].[N+]
• InChI: InChI=1S/C14H9NO7S.N/c15-9-7-8(12(18)14(13(9)19)23(20,21)22)11(17)6-4-2-1-3-5(6)10(7)16;/h1-4,18-19H,15H2,(H,20,21,22);/q;+1/p-1
• InChIKey: GKOBMXITVFSDDI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: azanyliumylidene 4-amino-1,3-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate
• IUPAC Traditional name: azanyliumylidene 4-amino-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate
• Synonyms: Nuclear Fast Red Ammonium salt

Database IDs

• CAS Number: 84100-72-1
• MDL Number: MFCD01632672
• PubChem SID: 162040248
• PubChem CID: 71299271

CALCULATED PROPERTIES

• Acid pKa: -3.6248846
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 0.9488209
• LogD (pH = 7.4): 0.88772273
• Log P: 3.0408547
• Molar Refractivity: 79.314 cm^3
• Polarizability: 30.329521 Å^3
• Polar Surface Area: 157.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true