potassium 1-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-2-[(1E)-3-[(2E)-1-ethyl-3,3-dimethyl-5-sulfonato-2,3-dihydro-1H-indol-2-ylidene]prop-1-en-1-yl]-3,3-dimethyl-3H-indol-1-ium-5-sulfonate

• ChemBase ID: 165086
• Molecular Formular: C35H40KN3O10S2
• Molecular Mass: 765.9345
• Monoisotopic Mass: 765.17921818
• SMILES: c1c(ccc2c1C(C(=[N+]2CCCCCC(=O)ON1C(=O)CCC1=O)/C=C/C=C/1\C(c2cc(ccc2N1CC)S(=O)(=O)[O-])(C)C)(C)C)S(=O)(=O)[O-].[K+]
• Canonical SMILES: CCN1c2ccc(cc2C(/C/1=C\C=C\C1=[N+](CCCCCC(=O)ON2C(=O)CCC2=O)c2c(C1(C)C)cc(cc2)S(=O)(=O)[O-])(C)C)S(=O)(=O)[O-].[K+]
• InChI: InChI=1S/C35H41N3O10S2.K/c1-6-36-27-16-14-23(49(42,43)44)21-25(27)34(2,3)29(36)11-10-12-30-35(4,5)26-22-24(50(45,46)47)15-17-28(26)37(30)20-9-7-8-13-33(41)48-38-31(39)18-19-32(38)40;/h10-12,14-17,21-22H,6-9,13,18-20H2,1-5H3,(H-,42,43,44,45,46,47);/q;+1/p-1
• InChIKey: GYGDXVZRUULRLB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 1-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-2-[(1E)-3-[(2E)-1-ethyl-3,3-dimethyl-5-sulfonato-2,3-dihydro-1H-indol-2-ylidene]prop-1-en-1-yl]-3,3-dimethyl-3H-indol-1-ium-5-sulfonate
• IUPAC Traditional name: potassium 1-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-2-[(1E)-3-[(2E)-1-ethyl-3,3-dimethyl-5-sulfonatoindol-2-ylidene]prop-1-en-1-yl]-3,3-dimethylindol-1-ium-5-sulfonate
• Synonyms: 2-[3-[1-[6-[(2,5-Dioxo-1-pyrrolidinyl)oxy]-6-oxohexyl]-1,3-dihydro-3,3-dimethyl-5-sulfo-2H-indol-2-ylidene]-1-propen-1-yl]-1-ethyl-3,3-dimethyl-5-sulfo-3H-indolium Inner Salt Potassium Salt; Cyanine 3 Monofunctional Hexanoic Acid Dye, Succinimidyl Ester, Potassium Salt 85%

Database IDs

• CAS Number: 945529-56-6
• PubChem SID: 162259219
• PubChem CID: 50930821

CALCULATED PROPERTIES

• Acid pKa: -3.3440204
• H Acceptors: 10
• H Donor: 0
• LogD (pH = 5.5): 1.6584636
• LogD (pH = 7.4): 1.6581528
• Log P: 2.9636827
• Molar Refractivity: 198.2413 cm^3
• Polarizability: 72.848595 Å^3
• Polar Surface Area: 184.33 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMF; DMSO; Methanol; Water
• Apperance: Red Solid

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - C960400

A amine reactive water soluble fluorescent dye.