potassium 2-[(1E)-3-[(2E)-5-[2-(methanesulfonylsulfanyl)acetamido]-1,3,3-trimethyl-2,3-dihydro-1H-indol-2-ylidene]prop-1-en-1-yl]-3,3-dimethyl-1-(3-sulfonatopropyl)-3H-indol-1-ium-5-sulfonate

• ChemBase ID: 175068
• Molecular Formular: C30H36KN3O9S4
• Molecular Mass: 749.97984
• Monoisotopic Mass: 749.09714543
• SMILES: c1c(ccc2c1C(C(=[N+]2CCCS(=O)(=O)[O-])/C=C/C=C/1\C(c2cc(ccc2N1C)NC(=O)CSS(=O)(=O)C)(C)C)(C)C)S(=O)(=O)[O-].[K+]
• Canonical SMILES: O=C(Nc1ccc2c(c1)C(C)(C)/C(=C\C=C\C1=[N+](CCCS(=O)(=O)[O-])c3c(C1(C)C)cc(cc3)S(=O)(=O)[O-])/N2C)CSS(=O)(=O)C.[K+]
• InChI: InChI=1S/C30H37N3O9S4.K/c1-29(2)22-17-20(31-28(34)19-43-44(6,35)36)11-13-24(22)32(5)26(29)9-7-10-27-30(3,4)23-18-21(46(40,41)42)12-14-25(23)33(27)15-8-16-45(37,38)39;/h7,9-14,17-18H,8,15-16,19H2,1-6H3,(H2-,31,34,37,38,39,40,41,42);/q;+1/p-1
• InChIKey: MHOFGVYUASQCFY-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 2-[(1E)-3-[(2E)-5-[2-(methanesulfonylsulfanyl)acetamido]-1,3,3-trimethyl-2,3-dihydro-1H-indol-2-ylidene]prop-1-en-1-yl]-3,3-dimethyl-1-(3-sulfonatopropyl)-3H-indol-1-ium-5-sulfonate
• IUPAC Traditional name: potassium 2-[(1E)-3-[(2E)-5-[2-(methanesulfonylsulfanyl)acetamido]-1,3,3-trimethylindol-2-ylidene]prop-1-en-1-yl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate
• Synonyms: Neo-Cyanine-3-MTS, 2[3-[5-Methanethiosulfonylacetylamino)-1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene]prop-1-enyl]-1-(3-sulfonatopropyl)-3H-indolium-5-sulfonate; Neo-Cyanine 3 Methanethiosulfonate

Database IDs

• PubChem SID: 164230978
• PubChem CID: 71750986

CALCULATED PROPERTIES

• Acid pKa: -2.076475
• H Acceptors: 10
• H Donor: 1
• LogD (pH = 5.5): -0.260711
• LogD (pH = 7.4): -0.26175982
• Log P: 1.0352107
• Molar Refractivity: 192.8881 cm^3
• Polarizability: 70.84685 Å^3
• Polar Surface Area: 183.89 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMF; DMSO; Methanol; Water
• Apperance: Black-Red Solid
• Melting Point: >250°C

Safety Information

• Storage Warning: Light Sensitive

DETAILS

Toronto Research Chemicals - N389925

A thio-reactive fluorescent dye.