potassium 1-(5-carboxypentyl)-2-[(1E,3E)-5-[(2E)-1-(5-carboxypentyl)-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: 165070
• Molecular Formular: C37H45KN2O10S2
• Molecular Mass: 780.9889
• Monoisotopic Mass: 780.21526933
• SMILES: c1c(ccc2c1C(C(=[N+]2CCCCCC(=O)O)/C=C/C=C/C=C/1\C(c2cc(ccc2N1CCCCCC(=O)O)S(=O)(=O)[O-])(C)C)(C)C)S(=O)(=O)[O-].[K+]
• Canonical SMILES: OC(=O)CCCCCN1c2ccc(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/C37H46N2O10S2.K/c1-36(2)28-24-26(50(44,45)46)18-20-30(28)38(22-12-6-10-16-34(40)41)32(36)14-8-5-9-15-33-37(3,4)29-25-27(51(47,48)49)19-21-31(29)39(33)23-13-7-11-17-35(42)43;/h5,8-9,14-15,18-21,24-25H,6-7,10-13,16-17,22-23H2,1-4H3,(H3-,40,41,42,43,44,45,46,47,48,49);/q;+1/p-1
• InChIKey: SYPLZDLIQRWUCY-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 1-(5-carboxypentyl)-2-[(1E,3E)-5-[(2E)-1-(5-carboxypentyl)-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-(5-carboxypentyl)-3,3-dimethyl-5-sulfonatoindol-2-ylidene]penta-1,3-dien-1-yl]-3,3-dimethylindol-1-ium-5-sulfonate
• Synonyms: 1-(5-Carboxypentyl)-2-[5-[1-(5-carboxypentyl)-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, Potassium Salt

Database IDs

• CAS Number: 252255-40-6
• PubChem SID: 162259203
• PubChem CID: 51346579

CALCULATED PROPERTIES

• Acid pKa: -3.3282413
• H Acceptors: 11
• H Donor: 2
• LogD (pH = 5.5): 0.22600064
• LogD (pH = 7.4): -3.080331
• Log P: 4.668088
• Molar Refractivity: 207.9985 cm^3
• Polarizability: 75.95106 Å^3
• Polar Surface Area: 195.25 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Bronze Solid
• Melting Point: >250°C (dec.)

Safety Information

• Storage Condition: Amber Vial, Refrigerator

DETAILS

Toronto Research Chemicals - C958480

An amine reactive water soluble fluorescent dye.