sodium bis(1,3-bis(2-methylphenyl)guanidine) 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: 158700
• Molecular Formular: C67H69N8NaO6S2
• Molecular Mass: 1169.43453
• Monoisotopic Mass: 1168.46791825
• SMILES: CCN(Cc1cccc(c1)S(=O)(=O)[O-])c1ccc(cc1)/C(=C\1/C=C/C(=[N+](\CC)/Cc2cccc(c2)S(=O)(=O)[O-])/C=C1)/c1ccccc1.Cc1ccccc1NC(=N)Nc1ccccc1C.Cc1ccccc1NC(=N)Nc1ccccc1C.[Na+]
• Canonical SMILES: N=C(Nc1ccccc1C)Nc1ccccc1C.N=C(Nc1ccccc1C)Nc1ccccc1C.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/C37H36N2O6S2.2C15H17N3.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;2*1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2;/h5-25H,3-4,26-27H2,1-2H3,(H-,40,41,42,43,44,45);2*3-10H,1-2H3,(H3,16,17,18);/q;;;+1/p-1
• InChIKey: KUIQOFMGUSKWQE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium bis(1,3-bis(2-methylphenyl)guanidine) 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 bis(ditolylguanidine) 3-{[ethyl({4-[(4-{ethyl[(3-sulfonatophenyl)methyl]iminio}cyclohexa-2,5-dien-1-ylidene)(phenyl)methyl]phenyl})amino]methyl}benzenesulfonate
• Synonyms: Solvent Green 11; Luxol® Brilliant Green BL

Database IDs

• CAS Number: 71799-14-9
• MDL Number: MFCD00064439
• PubChem SID: 162252836; 24856747
• PubChem CID: 71312669

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: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 624 nm

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 45-23/24/25
• Safety Statements: 53-26-27-28-36/37/39-45
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331-H350
• GHS Precautionary statements: P201-P261-P280-P301 + P310-P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Empirical Formula (Hill Notation): C52H52N5NaO6S2

DETAILS

Sigma Aldrich - 277266

Packaging
5 g in glass bottle
Legal Information
Luxol is a registered trademark of Rohm and Haas Co.