potassium 1-(5-{[2-(methanesulfonylsulfanyl)ethyl]carbamoyl}pentyl)-2-[(1E,3E)-5-[(2E)-1-(5-{[2-(methanesulfonylsulfanyl)ethyl]carbamoyl}pentyl)-3,3-dimethyl-5-sulfonato-2,3-dihydro-1H-indol-2-ylidene]penta-1,3-dien-1-yl]-3,3-dimethyl-3H-indol-1-ium-5-sulfonate

• ChemBase ID: 165075
• Molecular Formular: C43H59KN4O12S6
• Molecular Mass: 1055.43646
• Monoisotopic Mass: 1054.20908103
• SMILES: c1c(ccc2c1C(C(=[N+]2CCCCCC(=O)NCCSS(=O)(=O)C)/C=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\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/C43H60N4O12S6.K/c1-42(2)34-30-32(64(54,55)56)20-22-36(34)46(26-14-8-12-18-40(48)44-24-28-60-62(5,50)51)38(42)16-10-7-11-17-39-43(3,4)35-31-33(65(57,58)59)21-23-37(35)47(39)27-15-9-13-19-41(49)45-25-29-61-63(6,52)53;/h7,10-11,16-17,20-23,30-31H,8-9,12-15,18-19,24-29H2,1-6H3,(H3-,44,45,48,49,54,55,56,57,58,59);/q;+1/p-1
• InChIKey: KFGBITYUOZDBPP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 1-(5-{[2-(methanesulfonylsulfanyl)ethyl]carbamoyl}pentyl)-2-[(1E,3E)-5-[(2E)-1-(5-{[2-(methanesulfonylsulfanyl)ethyl]carbamoyl}pentyl)-3,3-dimethyl-5-sulfonato-2,3-dihydro-1H-indol-2-ylidene]penta-1,3-dien-1-yl]-3,3-dimethyl-3H-indol-1-ium-5-sulfonate
• IUPAC Traditional name: potassium 1-(5-{[2-(methanesulfonylsulfanyl)ethyl]carbamoyl}pentyl)-2-[(1E,3E)-5-[(2E)-1-(5-{[2-(methanesulfonylsulfanyl)ethyl]carbamoyl}pentyl)-3,3-dimethyl-5-sulfonatoindol-2-ylidene]penta-1,3-dien-1-yl]-3,3-dimethylindol-1-ium-5-sulfonate
• Synonyms: Cyanine 5 Bisfunctional MTSEA Dye, Potassium Salt (90%)

Database IDs

• PubChem SID: 162259208
• PubChem CID: 51346558

CALCULATED PROPERTIES

• Acid pKa: -3.3289952
• H Acceptors: 13
• H Donor: 2
• LogD (pH = 5.5): 1.210526
• LogD (pH = 7.4): 1.2098509
• Log P: 2.151437
• Molar Refractivity: 272.7445 cm^3
• Polarizability: 103.06697 Å^3
• Polar Surface Area: 247.13 Å^2
• Rotatable Bonds: 25
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMF; DMSO; Methanol; Water
• Apperance: Dark Blue Solid
• Melting Point: >250°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - C959050

A thiol reactive water soluble fluorescent dye.