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

• ChemBase ID: 105520
• Molecular Formular: C41H44N3NaO6S2
• Molecular Mass: 761.92433
• Monoisotopic Mass: 761.25692242
• SMILES: CCN(CC)c1ccc(cc1)/C(=C\1/C=C/C(=[N+](\CC)/Cc2cccc(c2)S(=O)(=O)[O-])/C=C1)/c1ccc(cc1)N(CC)Cc1cccc(c1)S(=O)(=O)[O-].[Na+]
• Canonical SMILES: CC/[N+](=C/1\C=C/C(=C(\c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)[O-])CC)/c2ccc(cc2)N(CC)CC)/C=C1)/Cc1cccc(c1)S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C41H45N3O6S2.Na/c1-5-42(6-2)36-21-15-33(16-22-36)41(34-17-23-37(24-18-34)43(7-3)29-31-11-9-13-39(27-31)51(45,46)47)35-19-25-38(26-20-35)44(8-4)30-32-12-10-14-40(28-32)52(48,49)50;/h9-28H,5-8,29-30H2,1-4H3,(H-,45,46,47,48,49,50);/q;+1/p-1
• InChIKey: FJBHGWADYLMEJG-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-{[(4-{[4-(diethylamino)phenyl](4-{ethyl[(3-sulfonatophenyl)methyl]iminiumyl}cyclohexa-2,5-dien-1-ylidene)methyl}phenyl)(ethyl)amino]methyl}benzene-1-sulfonate
• IUPAC Traditional name: sodium 3-{[(4-{[4-(diethylamino)phenyl](4-{ethyl[(3-sulfonatophenyl)methyl]iminio}cyclohexa-2,5-dien-1-ylidene)methyl}phenyl)(ethyl)amino]methyl}benzenesulfonate
• Synonyms: COOMASSIE® VIOLET R-150

Database IDs

• CAS Number: 4129-84-4
• EC Number: 223-942-6
• PubChem SID: 162092871
• PubChem CID: 92205

CALCULATED PROPERTIES

• Acid pKa: -2.2127056
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 5.26897
• LogD (pH = 7.4): 4.3568025
• Log P: 3.2026443
• Molar Refractivity: 233.2251 cm^3
• Polarizability: 81.26853 Å^3
• Polar Surface Area: 123.89 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)

DETAILS

MP Biomedicals - 02190683

C.I. 42650
(Acid Violet 17)
Protein stain in electrophoresis.

REFERENCES

• Ann. N.Y. Acad. Sci. , 209 : 127 (1973).
• _{*Trademark of Imperial Chemical Industries, Ltd.}