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-(5-{[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]carbamoyl}pentyl)-3,3-dimethyl-3H-indol-1-ium-5-sulfonate

• ChemBase ID: 165078
• Molecular Formular: C41H49KN4O11S2
• Molecular Mass: 877.07626
• Monoisotopic Mass: 876.24763209
• SMILES: c1(ccc2c(c1)C(C(=[N+]2CCCCCC(=O)NCCN1C(=O)C=CC1=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: O=C(NCCN1C(=O)C=CC1=O)CCCCC[N+]1=C(/C=C/C=C\2/N(CCCCCC(=O)O)c3c(C2(C)C)cc(cc3)S(=O)(=O)[O-])C(c2c1ccc(c2)S(=O)(=O)[O-])(C)C.[K+]
• InChI: InChI=1S/C41H50N4O11S2.K/c1-40(2)30-26-28(57(51,52)53)16-18-32(30)43(23-9-5-7-14-36(46)42-22-25-45-37(47)20-21-38(45)48)34(40)12-11-13-35-41(3,4)31-27-29(58(54,55)56)17-19-33(31)44(35)24-10-6-8-15-39(49)50;/h11-13,16-21,26-27H,5-10,14-15,22-25H2,1-4H3,(H3-,42,46,49,50,51,52,53,54,55,56);/q;+1/p-1
• InChIKey: QALMWLBSJWYULJ-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-(5-{[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]carbamoyl}pentyl)-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-(5-{[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamoyl}pentyl)-3,3-dimethylindol-1-ium-5-sulfonate
• Synonyms: Cyanine 3 Maleimide, Potassium Salt (~90%)

Database IDs

• PubChem SID: 162259211
• PubChem CID: 71315033

CALCULATED PROPERTIES

• Acid pKa: -3.2930238
• H Acceptors: 12
• H Donor: 2
• LogD (pH = 5.5): 0.25562656
• LogD (pH = 7.4): -1.4673284
• Log P: 2.792218
• Molar Refractivity: 230.6779 cm^3
• Polarizability: 84.61758 Å^3
• Polar Surface Area: 224.43 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMF; DMSO; Methanol; Water
• Apperance: Dark Red Solid
• Melting Point: >175°C (dec.)

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - C959850

A thiol reactive water soluble fluorescent dye.