potassium 2-[(1E)-3-[(2E)-1-ethyl-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: 165088
• Molecular Formular: C34H44KN3O9S4
• Molecular Mass: 806.08616
• Monoisotopic Mass: 805.15974568
• SMILES: c1c(ccc2c1C(C(=[N+]2CCCCCC(=O)NCCSS(=O)(=O)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\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/C34H45N3O9S4.K/c1-7-36-28-17-15-24(49(41,42)43)22-26(28)33(2,3)30(36)12-11-13-31-34(4,5)27-23-25(50(44,45)46)16-18-29(27)37(31)20-10-8-9-14-32(38)35-19-21-47-48(6,39)40;/h11-13,15-18,22-23H,7-10,14,19-21H2,1-6H3,(H2-,35,38,41,42,43,44,45,46);/q;+1/p-1
• InChIKey: QXQUGLZEDRRKJE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 2-[(1E)-3-[(2E)-1-ethyl-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-ethyl-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 MTSEA Dye, Potassium Salt

Database IDs

• PubChem SID: 162259221
• PubChem CID: 50930570

CALCULATED PROPERTIES

• Acid pKa: -3.3444185
• H Acceptors: 10
• H Donor: 1
• LogD (pH = 5.5): 1.2179157
• LogD (pH = 7.4): 1.2176057
• Log P: 2.3356974
• Molar Refractivity: 210.0605 cm^3
• Polarizability: 78.16677 Å^3
• Polar Surface Area: 183.89 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMF; DMSO; Methanol; Water
• Apperance: Red Solid
• Melting Point: 306-307°C

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - C960500

A thiol reactive water soluble fluorescent dye.