potassium 1-{5-[(2-{[(tert-butoxy)carbonyl]amino}ethyl)carbamoyl]pentyl}-2-[(1E)-3-[(2E)-1-ethyl-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: 165084
• Molecular Formular: C38H51KN4O9S2
• Molecular Mass: 811.06124
• Monoisotopic Mass: 810.27345291
• SMILES: c1c(ccc2c1C(C(=[N+]2CCCCCC(=O)NCCNC(=O)OC(C)(C)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)NCCNC(=O)OC(C)(C)C)c2c(C1(C)C)cc(cc2)S(=O)(=O)[O-])(C)C)S(=O)(=O)[O-].[K+]
• InChI: InChI=1S/C38H52N4O9S2.K/c1-9-41-30-19-17-26(52(45,46)47)24-28(30)37(5,6)32(41)14-13-15-33-38(7,8)29-25-27(53(48,49)50)18-20-31(29)42(33)23-12-10-11-16-34(43)39-21-22-40-35(44)51-36(2,3)4;/h13-15,17-20,24-25H,9-12,16,21-23H2,1-8H3,(H3-,39,40,43,44,45,46,47,48,49,50);/q;+1/p-1
• InChIKey: WBPMFFUDVAIZJH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 1-{5-[(2-{[(tert-butoxy)carbonyl]amino}ethyl)carbamoyl]pentyl}-2-[(1E)-3-[(2E)-1-ethyl-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-[(tert-butoxycarbonyl)amino]ethyl}carbamoyl)pentyl]-2-[(1E)-3-[(2E)-1-ethyl-3,3-dimethyl-5-sulfonatoindol-2-ylidene]prop-1-en-1-yl]-3,3-dimethylindol-1-ium-5-sulfonate
• Synonyms: Cyanine 3 Monofunctional Hexanoic Acid Dye n-tert-Butyloxycarbonylethylenediamine Amide Potassium Salt

Database IDs

• PubChem SID: 162259217
• PubChem CID: 71315037

CALCULATED PROPERTIES

• Acid pKa: -3.344434
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): 2.4007244
• LogD (pH = 7.4): 2.4004145
• Log P: 3.5245204
• Molar Refractivity: 217.2292 cm^3
• Polarizability: 80.10551 Å^3
• Polar Surface Area: 188.08 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dimethylformamide; Methanol; Water
• Apperance: Dark Purple Solid

DETAILS

Toronto Research Chemicals - C960365

A water soluble fluorescent dye with an accessable amine linker.