potassium 1-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-2-[(1E,3E)-5-[(2E)-1-ethyl-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: 165087
• Molecular Formular: C37H42KN3O10S2
• Molecular Mass: 791.97178
• Monoisotopic Mass: 791.19486824
• SMILES: c1c(ccc2c1C(C(=[N+]2CCCCCC(=O)ON1C(=O)CCC1=O)/C=C/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\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/C37H43N3O10S2.K/c1-6-38-29-18-16-25(51(44,45)46)23-27(29)36(2,3)31(38)13-9-7-10-14-32-37(4,5)28-24-26(52(47,48)49)17-19-30(28)39(32)22-12-8-11-15-35(43)50-40-33(41)20-21-34(40)42;/h7,9-10,13-14,16-19,23-24H,6,8,11-12,15,20-22H2,1-5H3,(H-,44,45,46,47,48,49);/q;+1/p-1
• InChIKey: QQDIITGSRBDWEC-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-ethyl-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-ethyl-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-ethyl-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 Monofunctional Hexanoic Acid Dye, Succinimidyl Ester, Potassium Salt

Database IDs

• CAS Number: 1358906-77-0
• PubChem SID: 162259220
• PubChem CID: 71315041

CALCULATED PROPERTIES

• Acid pKa: -3.343958
• H Acceptors: 10
• H Donor: 0
• LogD (pH = 5.5): 2.185699
• LogD (pH = 7.4): 2.1853688
• Log P: 3.4920928
• Molar Refractivity: 208.5599 cm^3
• Polarizability: 76.26544 Å^3
• Polar Surface Area: 184.33 Å^2
• Rotatable Bonds: 14
• 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

DETAILS

Toronto Research Chemicals - C960430

An amine reactive water soluble fluorescent dye.