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

• ChemBase ID: 103715
• Molecular Formular: C37H34N2Na2O9S3
• Molecular Mass: 792.8484
• Monoisotopic Mass: 792.12218224
• SMILES: [Na+].[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)/c1ccc(cc1)S(=O)(=O)[O-]
• Canonical SMILES: CC/[N+](=C/1\C=C/C(=C(\c2ccc(cc2)S(=O)(=O)[O-])/c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)[O-])CC)/C=C1)/Cc1cccc(c1)S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C37H36N2O9S3.2Na/c1-3-38(25-27-7-5-9-35(23-27)50(43,44)45)32-17-11-29(12-18-32)37(31-15-21-34(22-16-31)49(40,41)42)30-13-19-33(20-14-30)39(4-2)26-28-8-6-10-36(24-28)51(46,47)48;;/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48);;/q;2*+1/p-2
• InChIKey: DGOBMKYRQHEFGQ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 3-{[ethyl({4-[(4-{ethyl[(3-sulfonatophenyl)methyl]iminiumyl}cyclohexa-2,5-dien-1-ylidene)(4-sulfonatophenyl)methyl]phenyl})amino]methyl}benzene-1-sulfonate
• IUPAC Traditional name: disodium 3-{[ethyl({4-[(4-{ethyl[(3-sulfonatophenyl)methyl]iminio}cyclohexa-2,5-dien-1-ylidene)(4-sulfonatophenyl)methyl]phenyl})amino]methyl}benzenesulfonate; dipotassium 3-{[ethyl({4-[(4-{ethyl[(3-sulfonatophenyl)methyl]iminio}cyclohexa-2,5-dien-1-ylidene)(4-sulfonatophenyl)methyl]phenyl})amino]methyl}benzenesulfonate
• Synonyms: Light Green SF Yellowish; C.I. 42095; Acid Green 5; FD & C Green No 2; LIGHT GREEN SF YELLOWISH; 淡绿SF淡黄

Database IDs

• CAS Number: 5141-20-8
• EC Number: 225-906-5
• MDL Number: MFCD00012121
• Beilstein Number: 5717828
• Merck Index: 145485
• PubChem SID: 24882189; 24896295; 24896400; 162091491
• PubChem CID: 21223
• Color Index Number: 42095

CALCULATED PROPERTIES

• Acid pKa: -2.3332388
• H Acceptors: 10
• H Donor: 0
• LogD (pH = 5.5): 0.34738538
• LogD (pH = 7.4): 0.26472774
• Log P: 2.6766303
• Molar Refractivity: 218.8001 cm^3
• Polarizability: 77.27812 Å^3
• Polar Surface Area: 177.85 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: crystalline
• Melting Point: 288 °C (dec.)(lit.); 288°C; ca 288°C dec.

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: BQ4900000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 40; R:22-36/37/38
• Safety Statements: 36/37; S:25-26-36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS08
• GHS Hazard statements: H351
• GHS Precautionary statements: P281-P201-P202-P308+P313-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: certified by the Biological Stain Commission; for microscopy (Bact., Bot., Hist.)
• Compostion: Dye content, ≥65%
• Linear Formula: C37H34N2O9S3Na2

DETAILS

MP Biomedicals - 02152641

C.I. 42095
Useful as a general plasma stain, as a histological stain, and a cytological counterstain.

Sigma Aldrich - L1886

Packaging
25 g in glass bottle
Suitability
Certified for use as a cytological counterstain and as a substitute for aniline blue in Gomori′s one-step trichrome procedure.

REFERENCES

• Biological stain.