potassium 1-{5-[(2-aminoethyl)carbamoyl]pentyl}-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: 165083
• Molecular Formular: C33H43KN4O7S2
• Molecular Mass: 710.94542
• Monoisotopic Mass: 710.22102342
• SMILES: c1c(ccc2c1C(C(=[N+]2CCCCCC(=O)NCCN)/C=C/C=C/1\C(c2cc(ccc2N1CC)S(=O)(=O)[O-])(C)C)(C)C)S(=O)(=O)[O-].[K+]
• Canonical SMILES: NCCNC(=O)CCCCC[N+]1=C(/C=C/C=C\2/N(CC)c3c(C2(C)C)cc(cc3)S(=O)(=O)[O-])C(c2c1ccc(c2)S(=O)(=O)[O-])(C)C.[K+]
• InChI: InChI=1S/C33H44N4O7S2.K/c1-6-36-27-16-14-23(45(39,40)41)21-25(27)32(2,3)29(36)11-10-12-30-33(4,5)26-22-24(46(42,43)44)15-17-28(26)37(30)20-9-7-8-13-31(38)35-19-18-34;/h10-12,14-17,21-22H,6-9,13,18-20,34H2,1-5H3,(H2-,35,38,39,40,41,42,43,44);/q;+1/p-1
• InChIKey: BBWWSDJHMIZWGD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 1-{5-[(2-aminoethyl)carbamoyl]pentyl}-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-[(2-aminoethyl)carbamoyl]pentyl}-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 Ethylenediamine Amide Potassium Salt

Database IDs

• PubChem SID: 162259216
• PubChem CID: 71315036

CALCULATED PROPERTIES

• Acid pKa: -3.3448546
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): 2.2750907
• LogD (pH = 7.4): 2.268093
• Log P: 1.1074624
• Molar Refractivity: 192.3562 cm^3
• Polarizability: 70.48945 Å^3
• Polar Surface Area: 175.77 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

DETAILS

Toronto Research Chemicals - C960360

A water soluble fluorescent dye with an accessable amine linker.