potassium 1-(5-{[2-(methanesulfonylsulfanyl)ethyl]carbamoyl}pentyl)-2-[(1E)-3-[(2E)-1-(5-{[2-(methanesulfonylsulfanyl)ethyl]carbamoyl}pentyl)-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: 165074
• Molecular Formular: C41H57KN4O12S6
• Molecular Mass: 1029.39918
• Monoisotopic Mass: 1028.19343096
• SMILES: c1c(ccc2c1C(C(=[N+]2CCCCCC(=O)NCCSS(=O)(=O)C)/C=C/C=C/1\C(c2cc(ccc2N1CCCCCC(=O)NCCSS(=O)(=O)C)S(=O)(=O)[O-])(C)C)(C)C)S(=O)(=O)[O-].[K+]
• Canonical SMILES: O=C(NCCSS(=O)(=O)C)CCCCCN1c2ccc(cc2C(/C/1=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/C41H58N4O12S6.K/c1-40(2)32-28-30(62(52,53)54)18-20-34(32)44(24-11-7-9-16-38(46)42-22-26-58-60(5,48)49)36(40)14-13-15-37-41(3,4)33-29-31(63(55,56)57)19-21-35(33)45(37)25-12-8-10-17-39(47)43-23-27-59-61(6,50)51;/h13-15,18-21,28-29H,7-12,16-17,22-27H2,1-6H3,(H3-,42,43,46,47,52,53,54,55,56,57);/q;+1/p-1
• InChIKey: HXJHQQZBPRMPJV-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 1-(5-{[2-(methanesulfonylsulfanyl)ethyl]carbamoyl}pentyl)-2-[(1E)-3-[(2E)-1-(5-{[2-(methanesulfonylsulfanyl)ethyl]carbamoyl}pentyl)-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-(methanesulfonylsulfanyl)ethyl]carbamoyl}pentyl)-2-[(1E)-3-[(2E)-1-(5-{[2-(methanesulfonylsulfanyl)ethyl]carbamoyl}pentyl)-3,3-dimethyl-5-sulfonatoindol-2-ylidene]prop-1-en-1-yl]-3,3-dimethylindol-1-ium-5-sulfonate
• Synonyms: Cyanine 3 Bisfunctional MTSEA Dye, Potassium Salt

Database IDs

• PubChem SID: 162259207
• PubChem CID: 71315028

CALCULATED PROPERTIES

• Acid pKa: -3.329025
• H Acceptors: 13
• H Donor: 2
• LogD (pH = 5.5): 0.6832688
• LogD (pH = 7.4): 0.6826348
• Log P: 1.6236084
• Molar Refractivity: 262.4259 cm^3
• Polarizability: 99.64999 Å^3
• Polar Surface Area: 247.13 Å^2
• Rotatable Bonds: 24
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMF; DMSO; Methanol; Water
• Apperance: Red Solid

DETAILS

Toronto Research Chemicals - C959000

A thiol reactive water soluble fluorescent dye.