disodium 2-amino-5-[(4-amino-3-sulfonatophenyl)(4-iminiumyl-3-sulfonatocyclohexa-2,5-dien-1-ylidene)methyl]-3-methylbenzene-1-sulfonate

• ChemBase ID: 127485
• Molecular Formular: C20H17N3Na2O9S3
• Molecular Mass: 585.53822
• Monoisotopic Mass: 584.9922307
• SMILES: [Na+].[Na+].O=S(=O)([O-])C1=C/C(=C(\c2ccc(N)c(c2)S(=O)(=O)[O-])/c2cc(c(N)c(C)c2)S(=O)(=O)[O-])/C=CC1=[NH2+]
• Canonical SMILES: Cc1cc(cc(c1N)S(=O)(=O)[O-])/C(=C/1\C=CC(=[NH2+])C(=C1)S(=O)(=O)[O-])/c1ccc(c(c1)S(=O)(=O)[O-])N.[Na+].[Na+]
• InChI: InChI=1S/C20H19N3O9S3.2Na/c1-10-6-13(9-18(20(10)23)35(30,31)32)19(11-2-4-14(21)16(7-11)33(24,25)26)12-3-5-15(22)17(8-12)34(27,28)29;;/h2-9,21H,22-23H2,1H3,(H,24,25,26)(H,27,28,29)(H,30,31,32);;/q;2*+1/p-2
• InChIKey: RZUBARUFLYGOGC-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 2-amino-5-[(4-amino-3-sulfonatophenyl)(4-iminiumyl-3-sulfonatocyclohexa-2,5-dien-1-ylidene)methyl]-3-methylbenzene-1-sulfonate
• IUPAC Traditional name: disodium 2-amino-5-[(4-amino-3-sulfonatophenyl)(4-iminio-3-sulfonatocyclohexa-2,5-dien-1-ylidene)methyl]-3-methylbenzenesulfonate
• Synonyms: Fuchsine acid

Database IDs

• CAS Number: 3244-88-0
• PubChem SID: 162221804
• PubChem CID: 451476
• Chemspider ID: 16736101
• Wikipedia Title: Fuchsine_acid

CALCULATED PROPERTIES

• Acid pKa: -4.217033
• H Acceptors: 11
• H Donor: 3
• LogD (pH = 5.5): -5.5019026
• LogD (pH = 7.4): -6.113243
• Log P: -1.2098175
• Molar Refractivity: 150.2842 cm^3
• Polarizability: 50.190254 Å^3
• Polar Surface Area: 249.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false