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

• ChemBase ID: 105026
• Molecular Formular: C20H17N3Na2O9S3
• Molecular Mass: 585.53822
• Monoisotopic Mass: 584.9922307
• SMILES: [Na+].[Na+].Cc1cc(cc(c1N)S(=O)(=O)[O-])/C(=C/1\C=CC(=N)C(=C1)S(=O)(=O)O)/c1ccc(N)c(c1)S(=O)(=O)[O-]
• Canonical SMILES: Cc1cc(cc(c1N)S(=O)(=O)[O-])/C(=C/1\C=CC(=N)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-imino-3-sulfocyclohexa-2,5-dien-1-ylidene)methyl]-3-methylbenzene-1-sulfonate; disodium 2-amino-5-[(4-amino-3-sulfonatophenyl)[(1E)-4-imino-3-sulfocyclohexa-2,5-dien-1-ylidene]methyl]-3-methylbenzene-1-sulfonate
• IUPAC Traditional name: dipotassium 2-amino-5-[(4-amino-3-sulfonatophenyl)(4-imino-3-sulfocyclohexa-2,5-dien-1-ylidene)methyl]-3-methylbenzenesulfonate; disodium 2-amino-5-[(4-amino-3-sulfonatophenyl)[(1E)-4-imino-3-sulfocyclohexa-2,5-dien-1-ylidene]methyl]-3-methylbenzenesulfonate
• Synonyms: ACID RUBIN; Acid Violet 19; ACID FUCHSIN SODIUM SALT; C.I. 42685; Acid Fuchsin sodium salt; 酸性品红钠盐

Database IDs

• CAS Number: 3244-88-0
• EC Number: 221-816-5
• MDL Number: MFCD00013286
• Beilstein Number: 4111656
• Merck Index: 14107
• PubChem SID: 162092246
• PubChem CID: 16219374

CALCULATED PROPERTIES

• Acid pKa: -4.217033
• H Acceptors: 12
• H Donor: 4
• LogD (pH = 5.5): -5.5019026
• LogD (pH = 7.4): -6.113243
• Log P: -1.2098175
• Molar Refractivity: 150.6059 cm^3
• Polarizability: 50.02382 Å^3
• Polar Surface Area: 244.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Vapor Pressure: Zero

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: DD4737000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: Dye Content ~70%

DETAILS

MP Biomedicals - 02158197

C.I. 42685
Dye content: ~ 70%

MP Biomedicals - 05212432

MP Biomedicals Rare Chemical collection