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

• ChemBase ID: 165079
• Molecular Formular: C38H50KN3O11S4
• Molecular Mass: 892.1754
• Monoisotopic Mass: 891.19652512
• SMILES: c1c(ccc2c1C(C(=[N+]2CCCCCC(=O)NCCSS(=O)(=O)C)/C=C/C=C/1\C(c2cc(ccc2N1CCCCCC(=O)O)S(=O)(=O)[O-])(C)C)(C)C)S(=O)(=O)[O-].[K+]
• Canonical SMILES: O=C(NCCSS(=O)(=O)C)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/C38H51N3O11S4.K/c1-37(2)29-25-27(55(47,48)49)17-19-31(29)40(22-10-6-8-15-35(42)39-21-24-53-54(5,45)46)33(37)13-12-14-34-38(3,4)30-26-28(56(50,51)52)18-20-32(30)41(34)23-11-7-9-16-36(43)44;/h12-14,17-20,25-26H,6-11,15-16,21-24H2,1-5H3,(H3-,39,42,43,44,47,48,49,50,51,52);/q;+1/p-1
• InChIKey: JSVPTFMPOXKXTH-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-(methanesulfonylsulfanyl)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-(methanesulfonylsulfanyl)ethyl]carbamoyl}pentyl)-3,3-dimethylindol-1-ium-5-sulfonate
• Synonyms: Cyanine 3 Monofunctional Bihexanoic Acid Mono-MTSEA Dye, Potassium Salt

Database IDs

• PubChem SID: 162259212
• PubChem CID: 71315034

CALCULATED PROPERTIES

• Acid pKa: -3.328648
• H Acceptors: 12
• H Donor: 2
• LogD (pH = 5.5): 0.35168317
• LogD (pH = 7.4): -1.3712718
• Log P: 2.8819323
• Molar Refractivity: 230.0529 cm^3
• Polarizability: 86.09089 Å^3
• Polar Surface Area: 221.19 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMF; DMSO; Methanol; Water
• Apperance: Red Solid
• Melting Point: 187-191°C

Safety Information

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

DETAILS

Toronto Research Chemicals - C960010

A thiol reactive water soluble fluorescent dye.