potassium 1-(5-{[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]carbamoyl}pentyl)-2-[(1E)-3-[(2E)-1-(5-{[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)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: 165076
• Molecular Formular: C47H55KN6O12S2
• Molecular Mass: 999.2009
• Monoisotopic Mass: 998.29564491
• SMILES: c1(ccc2c(c1)C(C(=[N+]2CCCCCC(=O)NCCN1C(=O)C=CC1=O)/C=C/C=C\1/N(c2ccc(cc2C1(C)C)S(=O)(=O)[O-])CCCCCC(=O)NCCN1C(=O)C=CC1=O)(C)C)S(=O)(=O)[O-].[K+]
• Canonical SMILES: O=C(NCCN1C(=O)C=CC1=O)CCCCCN1c2ccc(cc2C(/C/1=C\C=C\C1=[N+](CCCCCC(=O)NCCN2C(=O)C=CC2=O)c2c(C1(C)C)cc(cc2)S(=O)(=O)[O-])(C)C)S(=O)(=O)[O-].[K+]
• InChI: InChI=1S/C47H56N6O12S2.K/c1-46(2)34-30-32(66(60,61)62)16-18-36(34)50(26-9-5-7-14-40(54)48-24-28-52-42(56)20-21-43(52)57)38(46)12-11-13-39-47(3,4)35-31-33(67(63,64)65)17-19-37(35)51(39)27-10-6-8-15-41(55)49-25-29-53-44(58)22-23-45(53)59;/h11-13,16-23,30-31H,5-10,14-15,24-29H2,1-4H3,(H3-,48,49,54,55,60,61,62,63,64,65);/q;+1/p-1
• InChIKey: WHTAGLMRHYEKPQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 1-(5-{[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]carbamoyl}pentyl)-2-[(1E)-3-[(2E)-1-(5-{[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)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-(2,5-dioxopyrrol-1-yl)ethyl]carbamoyl}pentyl)-2-[(1E)-3-[(2E)-1-(5-{[2-(2,5-dioxopyrrol-1-yl)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-Bismaleimide, Potassium Salt, 90%

Database IDs

• PubChem SID: 162259209
• PubChem CID: 71315029

CALCULATED PROPERTIES

• Acid pKa: -3.310845
• H Acceptors: 13
• H Donor: 2
• LogD (pH = 5.5): 0.4911556
• LogD (pH = 7.4): 0.49052152
• Log P: 1.4442089
• Molar Refractivity: 263.6759 cm^3
• Polarizability: 96.703285 Å^3
• Polar Surface Area: 253.61 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Dark Red Solid

Safety Information

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

DETAILS

Toronto Research Chemicals - C959070

A thiol reactive water soluble fluorescent dye.