sodium 3-{[ethyl({4-[(4-{ethyl[(3-sulfonatophenyl)methyl]iminiumyl}cyclohexa-2,5-dien-1-ylidene)(phenyl)methyl]phenyl})amino]methyl}benzene-1-sulfonate

• ChemBase ID: 111037
• Molecular Formular: C37H35N2NaO6S2
• Molecular Mass: 690.80337
• Monoisotopic Mass: 690.18342313
• SMILES: [Na+].CCN(Cc1cc(ccc1)S(=O)(=O)[O-])c1ccc(cc1)/C(=C\1/C=C/C(=[N+](\CC)/Cc2cc(ccc2)S(=O)(=O)[O-])/C=C1)/c1ccccc1
• Canonical SMILES: CC/[N+](=C/1\C=C/C(=C(/c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)[O-])CC)\c2ccccc2)/C=C1)/Cc1cccc(c1)S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C37H36N2O6S2.Na/c1-3-38(26-28-10-8-14-35(24-28)46(40,41)42)33-20-16-31(17-21-33)37(30-12-6-5-7-13-30)32-18-22-34(23-19-32)39(4-2)27-29-11-9-15-36(25-29)47(43,44)45;/h5-25H,3-4,26-27H2,1-2H3,(H-,40,41,42,43,44,45);/q;+1/p-1
• InChIKey: XKTMIJODWOEBKO-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-{[ethyl({4-[(4-{ethyl[(3-sulfonatophenyl)methyl]iminiumyl}cyclohexa-2,5-dien-1-ylidene)(phenyl)methyl]phenyl})amino]methyl}benzene-1-sulfonate
• IUPAC Traditional name: sodium 3-{[ethyl({4-[(4-{ethyl[(3-sulfonatophenyl)methyl]iminio}cyclohexa-2,5-dien-1-ylidene)(phenyl)methyl]phenyl})amino]methyl}benzenesulfonate; potassium 3-{[ethyl({4-[(4-{ethyl[(3-sulfonatophenyl)methyl]iminio}cyclohexa-2,5-dien-1-ylidene)(phenyl)methyl]phenyl})amino]methyl}benzenesulfonate
• Synonyms: Acid Green 3; Guinea Green B; PONTACYL GREEN

Database IDs

• CAS Number: 4680-78-8
• EC Number: 225-132-8
• MDL Number: MFCD00012122
• PubChem SID: 162096531; 24852468
• PubChem CID: 20803
• Color Index Number: 42085

CALCULATED PROPERTIES

• Acid pKa: -2.2130163
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.5431767
• LogD (pH = 7.4): 3.4602246
• Log P: 4.7784247
• Molar Refractivity: 209.2993 cm^3
• Polarizability: 72.7633 Å^3
• Polar Surface Area: 120.65 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 255 °C (dec.)(lit.)
• Absorption Wavelength: λmax 618 nm

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Compostion: Dye content, 50%
• Empirical Formula (Hill Notation): C37H35N2NaO6S2

DETAILS

MP Biomedicals - 05217526

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 207721

Packaging
25 g in glass bottle