ChemSpider 2D Image | (2E)-3-(3-Carboxypropyl)-2-{(2E)-3-[8,8-dimethyl-2-phenyl-6-(sulfonatomethyl)-9-(3-sulfonatopropyl)-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl]-2-propen-1-ylidene}-3-methyl-1-(3-sulfonatopropyl)-5-in dolinesulfonate | C43H45N2O15S4

(2E)-3-(3-Carboxypropyl)-2-{(2E)-3-[8,8-dimethyl-2-phenyl-6-(sulfonatomethyl)-9-(3-sulfonatopropyl)-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl]-2-propen-1-ylidene}-3-methyl-1-(3-sulfonatopropyl)-5-in dolinesulfonate

  • Molecular FormulaC43H45N2O15S4
  • Average mass958.083 Da
  • Monoisotopic mass957.171936 Da
  • ChemSpider ID26333083

  • Charge - Charge

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2E)-3-(3-Carboxypropyl)-2-{(2E)-3-[8,8-dimethyl-2-phenyl-6-(sulfonatomethyl)-9-(3-sulfonatopropyl)-8,9-dihydropyrano[3,2-g]chinolin-1-ium-4-yl]-2-propen-1-yliden}-3-methyl-1-(3-sulfonatopropyl)-5-ind olinsulfonat [German] [ACD/IUPAC Name]
(2E)-3-(3-Carboxypropyl)-2-{(2E)-3-[8,8-diméthyl-2-phényl-6-(sulfonatométhyl)-9-(3-sulfonatopropyl)-8,9-dihydropyrano[3,2-g]quinoléin-1-ium-4-yl]-2-propén-1-ylidène}-3-méthyl-1-(3-sulfonatopropyl)-5-i ndolinesulfonate [French] [ACD/IUPAC Name]
(2E)-3-(3-Carboxypropyl)-2-{(2E)-3-[8,8-dimethyl-2-phenyl-6-(sulfonatomethyl)-9-(3-sulfonatopropyl)-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl]-2-propen-1-ylidene}-3-methyl-1-(3-sulfonatopropyl)-5-in dolinesulfonate [ACD/IUPAC Name]
Pyrano[3,2-g]quinolinium, 4-[(1E,3E)-3-[3-(3-carboxypropyl)-1,3-dihydro-3-methyl-5-sulfo-1-(3-sulfopropyl)-2H-indol-2-ylidene]-1-propen-1-yl]-8,9-dihydro-8,8-dimethyl-2-phenyl-6-(sulfomethyl)-9-(3-sul fopropyl)-, inner salt, ion(3-) [ACD/Index Name]
DY-678 trianion
DY-678(3-)
  • Miscellaneous

    • Chemical Class:

      An organosulfonate oxoanion obtained by deprotonation of the sulfonic acid groups of 4-{3-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)-1,3-dihydro-2H-indol-2-ylidene]prop-1-en-1-yl}-8,8-dim ethyl-2-phenyl-6-(sulfomethyl)-9-(3-sulfopropyl)-8,9-dihydropyrano[3,2-g]quinolin-1-ium ChEBI CHEBI:63295

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:
Boiling Point:
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Enthalpy of Vaporization:
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Index of Refraction:
Molar Refractivity:
#H bond acceptors: 17
#H bond donors: 5
#Freely Rotating Bonds: 18
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 319 Å2
Polarizability:
Surface Tension:
Molar Volume:

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