potassium 1-(5-carboxypentyl)-2-[(1E)-3-[(2E)-1-(5-carboxypentyl)-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: 165069
• Molecular Formular: C35H43KN2O10S2
• Molecular Mass: 754.95162
• Monoisotopic Mass: 754.19961927
• SMILES: c1(ccc2c(c1)C(C(=[N+]2CCCCCC(=O)O)/C=C/C=C\1/N(c2ccc(cc2C1(C)C)S(=O)(=O)[O-])CCCCCC(=O)O)(C)C)S(=O)(=O)[O-].[K+]
• Canonical SMILES: OC(=O)CCCCCN1c2ccc(cc2C(/C/1=C\C=C\C1=[N+](CCCCCC(=O)O)c2c(C1(C)C)cc(cc2)S(=O)(=O)[O-])(C)C)S(=O)(=O)[O-].[K+]
• InChI: InChI=1S/C35H44N2O10S2.K/c1-34(2)26-22-24(48(42,43)44)16-18-28(26)36(20-9-5-7-14-32(38)39)30(34)12-11-13-31-35(3,4)27-23-25(49(45,46)47)17-19-29(27)37(31)21-10-6-8-15-33(40)41;/h11-13,16-19,22-23H,5-10,14-15,20-21H2,1-4H3,(H3-,38,39,40,41,42,43,44,45,46,47);/q;+1/p-1
• InChIKey: OSKVZICMPOKGMR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 1-(5-carboxypentyl)-2-[(1E)-3-[(2E)-1-(5-carboxypentyl)-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-(5-carboxypentyl)-2-[(1E)-3-[(2E)-1-(5-carboxypentyl)-3,3-dimethyl-5-sulfonatoindol-2-ylidene]prop-1-en-1-yl]-3,3-dimethylindol-1-ium-5-sulfonate
• Synonyms: 1-(5-Carboxypentyl)-2-[3-[1-(5-carboxypentyl)-1,3-dihydro-3,3-dimethyl-5-sulfo-2H-indol-2-ylidene]-1-propen-1-yl]-3,3-dimethyl-5-sulfo-3H-indolium, Potassium Salt; Cyanine 3 Bihexanoic Acid Dye, Potassium Salt

Database IDs

• CAS Number: 762260-71-9
• PubChem SID: 162259202
• PubChem CID: 50930869

CALCULATED PROPERTIES

• Acid pKa: -3.3282714
• H Acceptors: 11
• H Donor: 2
• LogD (pH = 5.5): -0.30125305
• LogD (pH = 7.4): -3.6075485
• Log P: 4.1402593
• Molar Refractivity: 197.6799 cm^3
• Polarizability: 72.53199 Å^3
• Polar Surface Area: 195.25 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Metallic Gold-Green Solid

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under inert atmosphere

DETAILS

Toronto Research Chemicals - C958450

A thiol reactive water soluble fluorescent dye.