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

• ChemBase ID: 165080
• Molecular Formular: C39H46KN3O12S2
• Molecular Mass: 852.02374
• Monoisotopic Mass: 851.21599761
• SMILES: c1(ccc2c(c1)C(C(=[N+]2CCCCCC(=O)ON1C(=O)CCC1=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)ON2C(=O)CCC2=O)c2c(C1(C)C)cc(cc2)S(=O)(=O)[O-])(C)C)S(=O)(=O)[O-].[K+]
• InChI: InChI=1S/C39H47N3O12S2.K/c1-38(2)28-24-26(55(48,49)50)16-18-30(28)40(22-9-5-7-14-36(45)46)32(38)12-11-13-33-39(3,4)29-25-27(56(51,52)53)17-19-31(29)41(33)23-10-6-8-15-37(47)54-42-34(43)20-21-35(42)44;/h11-13,16-19,24-25H,5-10,14-15,20-23H2,1-4H3,(H2-,45,46,48,49,50,51,52,53);/q;+1/p-1
• InChIKey: XDEQALDPRZZXSA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 2-[(1E)-3-[(2E)-1-(5-carboxypentyl)-3,3-dimethyl-5-sulfonato-2,3-dihydro-1H-indol-2-ylidene]prop-1-en-1-yl]-1-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-3,3-dimethyl-3H-indol-1-ium-5-sulfonate
• IUPAC Traditional name: potassium 2-[(1E)-3-[(2E)-1-(5-carboxypentyl)-3,3-dimethyl-5-sulfonatoindol-2-ylidene]prop-1-en-1-yl]-1-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-3,3-dimethylindol-1-ium-5-sulfonate
• Synonyms: Cyanine 3 Monofunctional Bihexanoic Acid Dye, Monosuccinimidyl Ester, Potassium Salt

Database IDs

• PubChem SID: 162259213
• PubChem CID: 50932344

CALCULATED PROPERTIES

• Acid pKa: -3.3282378
• H Acceptors: 12
• H Donor: 1
• LogD (pH = 5.5): 0.792231
• LogD (pH = 7.4): -0.93072474
• Log P: 3.5099175
• Molar Refractivity: 218.2337 cm^3
• Polarizability: 80.77864 Å^3
• Polar Surface Area: 221.63 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

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

Safety Information

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

DETAILS

Toronto Research Chemicals - C960050

An amine reactive water soluble fluorescent dye.