potassium 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]-1-(5-{[2-(methanesulfonylsulfanyl)ethyl]carbamoyl}pentyl)-3,3-dimethyl-3H-indol-1-ium-5-sulfonate

• ChemBase ID: 165008
• Molecular Formular: C36H46KN3O9S4
• Molecular Mass: 832.12344
• Monoisotopic Mass: 831.17539575
• SMILES: c1c(ccc2c1C(C(=[N+]2CCCCCC(=O)NCCSS(=O)(=O)C)/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)NCCSS(=O)(=O)C)c2c(C1(C)C)cc(cc2)S(=O)(=O)[O-])(C)C)S(=O)(=O)[O-].[K+]
• InChI: InChI=1S/C36H47N3O9S4.K/c1-7-38-30-19-17-26(51(43,44)45)24-28(30)35(2,3)32(38)14-10-8-11-15-33-36(4,5)29-25-27(52(46,47)48)18-20-31(29)39(33)22-13-9-12-16-34(40)37-21-23-49-50(6,41)42;/h8,10-11,14-15,17-20,24-25H,7,9,12-13,16,21-23H2,1-6H3,(H2-,37,40,43,44,45,46,47,48);/q;+1/p-1
• InChIKey: NTFQDVFMSCNPFR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 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]-1-(5-{[2-(methanesulfonylsulfanyl)ethyl]carbamoyl}pentyl)-3,3-dimethyl-3H-indol-1-ium-5-sulfonate
• IUPAC Traditional name: potassium 2-[(1E,3E)-5-[(2E)-1-ethyl-3,3-dimethyl-5-sulfonatoindol-2-ylidene]penta-1,3-dien-1-yl]-1-(5-{[2-(methanesulfonylsulfanyl)ethyl]carbamoyl}pentyl)-3,3-dimethylindol-1-ium-5-sulfonate
• Synonyms: 2-[5-[1,3-Dihydro-3,3-dimethyl-1-[6-[[2-[(methylsulfonyl)thio]ethyl]amino]-6-oxohexyl]-5-sulfo-2H-indol-2-ylidene]-1,3-pentadienyl]-1-ethyl-3,3-dimethyl-5-sulfo-3H-indolium Inner Salt Potassium Salt; Cyanine 5 Monofunctional MTSEA Dye, Potassium Salt

Database IDs

• PubChem SID: 162259141
• PubChem CID: 71315000

CALCULATED PROPERTIES

• Acid pKa: -3.344356
• H Acceptors: 10
• H Donor: 1
• LogD (pH = 5.5): 1.7451513
• LogD (pH = 7.4): 1.7448217
• Log P: 2.8641076
• Molar Refractivity: 220.3791 cm^3
• Polarizability: 81.58871 Å^3
• Polar Surface Area: 183.89 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMF; DMSO; Ethanol; Methanol; Water
• Apperance: Dark Blue Solid
• Melting Point: >300°C (dec.)

Safety Information

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

DETAILS

Toronto Research Chemicals - C960530

A thiol reactive water soluble fluorescent dye.