potassium 1-(5-carboxypentyl)-2-[(1E)-3-[(2E)-1-ethyl-3,3-dimethyl-5-sulfonato-2,3-dihydro-1H-indol-2-ylidene]prop-1-en-1-yl]-3,3-dimethyl-3H-indol-1-ium-5-sulfonate

• ChemBase ID: 165081
• Molecular Formular: C31H37KN2O8S2
• Molecular Mass: 668.86238
• Monoisotopic Mass: 668.16283983
• SMILES: c1c(ccc2c1C(C(=[N+]2CCCCCC(=O)O)/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\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/C31H38N2O8S2.K/c1-6-32-25-16-14-21(42(36,37)38)19-23(25)30(2,3)27(32)11-10-12-28-31(4,5)24-20-22(43(39,40)41)15-17-26(24)33(28)18-9-7-8-13-29(34)35;/h10-12,14-17,19-20H,6-9,13,18H2,1-5H3,(H2-,34,35,36,37,38,39,40,41);/q;+1/p-1
• InChIKey: YISNCKBAILWZRU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 1-(5-carboxypentyl)-2-[(1E)-3-[(2E)-1-ethyl-3,3-dimethyl-5-sulfonato-2,3-dihydro-1H-indol-2-ylidene]prop-1-en-1-yl]-3,3-dimethyl-3H-indol-1-ium-5-sulfonate
• IUPAC Traditional name: potassium 1-(5-carboxypentyl)-2-[(1E)-3-[(2E)-1-ethyl-3,3-dimethyl-5-sulfonatoindol-2-ylidene]prop-1-en-1-yl]-3,3-dimethylindol-1-ium-5-sulfonate
• Synonyms: Cyanine 3 Monofunctional Hexanoic Acid Dye, Potassium Salt

Database IDs

• CAS Number: 449175-57-9
• PubChem SID: 162259214
• PubChem CID: 50930698

CALCULATED PROPERTIES

• Acid pKa: -3.3440554
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): 0.5649757
• LogD (pH = 7.4): -1.035747
• Log P: 3.5940247
• Molar Refractivity: 177.6875 cm^3
• Polarizability: 64.60964 Å^3
• Polar Surface Area: 157.95 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: Dark Red Solid

Safety Information

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

DETAILS

Toronto Research Chemicals - C960300

A thiol reactive water soluble fluorescent dye.