potassium 1-(5-carboxypentyl)-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: 165082
• Molecular Formular: C33H39KN2O8S2
• Molecular Mass: 694.89966
• Monoisotopic Mass: 694.1784899
• SMILES: c1c(ccc2c1C(C(=[N+]2CCCCCC(=O)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)O)c2c(C1(C)C)cc(cc2)S(=O)(=O)[O-])(C)C)S(=O)(=O)[O-].[K+]
• InChI: InChI=1S/C33H40N2O8S2.K/c1-6-34-27-18-16-23(44(38,39)40)21-25(27)32(2,3)29(34)13-9-7-10-14-30-33(4,5)26-22-24(45(41,42)43)17-19-28(26)35(30)20-12-8-11-15-31(36)37;/h7,9-10,13-14,16-19,21-22H,6,8,11-12,15,20H2,1-5H3,(H2-,36,37,38,39,40,41,42,43);/q;+1/p-1
• InChIKey: TXHLSXTWJSEINP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 1-(5-carboxypentyl)-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-(5-carboxypentyl)-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: 2-[5-[1-(5-Carboxypentyl)-1,3-dihydro-3,3-dimethyl-5-sulfo-2H-indol-2-ylidene]-1,3-pentadien-1-yl]-1-ethyl-3,3-dimethyl-5-sulfo-3H-indolium Inner Salt Potassium Salt; Cyanine 5 Monofunctional Hexanoic Acid Dye, Potassium Salt

Database IDs

• CAS Number: 449175-58-0
• PubChem SID: 162259215
• PubChem CID: 71315035

CALCULATED PROPERTIES

• Acid pKa: -3.3439927
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): 1.0922116
• LogD (pH = 7.4): -0.5085309
• Log P: 4.1224346
• Molar Refractivity: 188.0061 cm^3
• Polarizability: 68.03371 Å^3
• Polar Surface Area: 157.95 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Dark Blue Solid
• Melting Point: >300°C

Safety Information

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

DETAILS

Toronto Research Chemicals - C960330

A thiol reactive water soluble fluorescent dye.