sodium 3-({ethyl[4-({4-[ethyl({[3-(sulfonatomethyl)phenyl]methyl})amino]phenyl}[4-(ethylamino)-3-methylphenyl]methylidene)cyclohexa-2,5-dien-1-ylidene]azaniumyl}methyl)benzene-1-sulfonate

• ChemBase ID: 155804
• Molecular Formular: C41H44N3NaO6S2
• Molecular Mass: 761.92433
• Monoisotopic Mass: 761.25692242
• SMILES: CCNc1ccc(cc1C)/C(=C/1\C=C/C(=[N+](\CC)/Cc2cccc(c2)S(=O)(=O)[O-])/C=C1)/c1ccc(cc1)N(CC)Cc1cccc(c1)CS(=O)(=O)[O-].[Na+]
• Canonical SMILES: CCNc1ccc(cc1C)/C(=C\1/C=C/C(=[N+](\Cc2cccc(c2)S(=O)(=O)[O-])/CC)/C=C1)/c1ccc(cc1)N(Cc1cccc(c1)CS(=O)(=O)[O-])CC.[Na+]
• InChI: InChI=1S/C41H45N3O6S2.Na/c1-5-42-40-23-18-36(24-30(40)4)41(35-16-21-38(22-17-35)44(7-3)28-32-11-9-13-39(26-32)52(48,49)50)34-14-19-37(20-15-34)43(6-2)27-31-10-8-12-33(25-31)29-51(45,46)47;/h8-26H,5-7,27-29H2,1-4H3,(H2,45,46,47,48,49,50);/q;+1/p-1
• InChIKey: DFURDPDUYZMHFH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-({ethyl[4-({4-[ethyl({[3-(sulfonatomethyl)phenyl]methyl})amino]phenyl}[4-(ethylamino)-3-methylphenyl]methylidene)cyclohexa-2,5-dien-1-ylidene]azaniumyl}methyl)benzene-1-sulfonate
• IUPAC Traditional name: sodium 3-({ethyl[4-({4-[ethyl({[3-(sulfonatomethyl)phenyl]methyl})amino]phenyl}[4-(ethylamino)-3-methylphenyl]methylidene)cyclohexa-2,5-dien-1-ylidene]ammonio}methyl)benzenesulfonate
• Synonyms: Brilliant blue G; Brilliant indocyanine G; Page blue G 90

Database IDs

• CAS Number: 6104-60-5
• MDL Number: MFCD00151516
• PubChem SID: 162249942; 24886909
• PubChem CID: 16218506
• Color Index Number: 42665

CALCULATED PROPERTIES

• Acid pKa: -1.7273042
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 4.4925194
• LogD (pH = 7.4): 3.6084235
• Log P: 3.6483107
• Molar Refractivity: 233.8703 cm^3
• Polarizability: 81.20975 Å^3
• Polar Surface Area: 132.68 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

Product Information

• Grade: for microscopy