potassium 1-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-2-[(1E)-3-[(2E)-1-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-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: 165071
• Molecular Formular: C43H49KN4O14S2
• Molecular Mass: 949.09586
• Monoisotopic Mass: 948.23237595
• SMILES: c1c(ccc2c1C(C(=[N+]2CCCCCC(=O)ON1C(=O)CCC1=O)/C=C/C=C/1\C(c2cc(ccc2N1CCCCCC(=O)ON1C(=O)CCC1=O)S(=O)(=O)[O-])(C)C)(C)C)S(=O)(=O)[O-].[K+]
• Canonical SMILES: O=C(ON1C(=O)CCC1=O)CCCCCN1c2ccc(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/C43H50N4O14S2.K/c1-42(2)30-26-28(62(54,55)56)16-18-32(30)44(24-9-5-7-14-40(52)60-46-36(48)20-21-37(46)49)34(42)12-11-13-35-43(3,4)31-27-29(63(57,58)59)17-19-33(31)45(35)25-10-6-8-15-41(53)61-47-38(50)22-23-39(47)51;/h11-13,16-19,26-27H,5-10,14-15,20-25H2,1-4H3,(H-,54,55,56,57,58,59);/q;+1/p-1
• InChIKey: CBHGNVAPFRTZCF-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-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-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-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-3,3-dimethyl-5-sulfonatoindol-2-ylidene]prop-1-en-1-yl]-3,3-dimethylindol-1-ium-5-sulfonate
• Synonyms: 1-[6-[(2,5-Dioxo-1-pyrrolidinyl)oxy]-6-oxohexyl]-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]-3,3-dimethyl-5-sulfo-3H-indolium Inner Salt Potassium Salt; Cyanine 3 Bihexanoic Acid Dye, Succinimidyl Ester, Potassium Salt

Database IDs

• CAS Number: 1311966-47-8
• PubChem SID: 162259204
• PubChem CID: 50930841

CALCULATED PROPERTIES

• Acid pKa: -3.3282378
• H Acceptors: 13
• H Donor: 0
• LogD (pH = 5.5): 1.5643646
• LogD (pH = 7.4): 1.563729
• Log P: 2.8796132
• Molar Refractivity: 238.7875 cm^3
• Polarizability: 89.03379 Å^3
• Polar Surface Area: 248.01 Å^2
• Rotatable Bonds: 20
• 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 - C958500

A amine reactive water soluble fluorescent dye.