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

• ChemBase ID: 165072
• Molecular Formular: C45H51KN4O14S2
• Molecular Mass: 975.13314
• Monoisotopic Mass: 974.24802601
• SMILES: c1c(ccc2c1C(C(=[N+]2CCCCCC(=O)ON1C(=O)CCC1=O)/C=C/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\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/C45H52N4O14S2.K/c1-44(2)32-28-30(64(56,57)58)18-20-34(32)46(26-12-6-10-16-42(54)62-48-38(50)22-23-39(48)51)36(44)14-8-5-9-15-37-45(3,4)33-29-31(65(59,60)61)19-21-35(33)47(37)27-13-7-11-17-43(55)63-49-40(52)24-25-41(49)53;/h5,8-9,14-15,18-21,28-29H,6-7,10-13,16-17,22-27H2,1-4H3,(H-,56,57,58,59,60,61);/q;+1/p-1
• InChIKey: OYBBXRFVUWPWJZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 1-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-2-[(1E,3E)-5-[(2E)-1-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-3,3-dimethyl-5-sulfonato-2,3-dihydro-1H-indol-2-ylidene]penta-1,3-dien-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,3E)-5-[(2E)-1-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-3,3-dimethyl-5-sulfonatoindol-2-ylidene]penta-1,3-dien-1-yl]-3,3-dimethylindol-1-ium-5-sulfonate
• Synonyms: 1-[6-[(2,5-Dioxo-1-pyrrolidinyl)oxy]-6-oxohexyl]-2-[5-[1-[6-[(2,5-dioxo-1-pyrrolidinyl)oxy]-6-oxohexyl]-1,3-dihydro-3,3-dimethyl-5-sulfo-2H-indol-2-ylidene]-1,3-pentadien-1-yl]-3,3-dimethyl-5-sulfo-3H-indolium Inner Salt Potassium Salt; Cyanine 5 Bihexanoic Acid Dye, Succinimidyl Ester, Potassium Salt

Database IDs

• CAS Number: 252255-42-8
• PubChem SID: 162259205
• PubChem CID: 71315025

CALCULATED PROPERTIES

• Acid pKa: -3.3282077
• H Acceptors: 13
• H Donor: 0
• LogD (pH = 5.5): 2.0916216
• LogD (pH = 7.4): 2.0909452
• Log P: 3.4074419
• Molar Refractivity: 249.1061 cm^3
• Polarizability: 92.44156 Å^3
• Polar Surface Area: 248.01 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMF; DMSO; Ethanol; Methanol; Water
• Apperance: Dark Blue Solid

Safety Information

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

DETAILS

Toronto Research Chemicals - C958600

A amine reactive water soluble fluorescent dye.