ChemSpider 2D Image | 2-{(1E,3E,5E,7Z)-7-[5-Carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-1,3-dihydro-2H-indol-2-ylidene]-1,3,5-heptatrien-1-yl}-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-5-sulfonate | C36H42N2O11S3

2-{(1E,3E,5E,7Z)-7-[5-Carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-1,3-dihydro-2H-indol-2-ylidene]-1,3,5-heptatrien-1-yl}-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-5-sulfonate

  • Molecular FormulaC36H42N2O11S3
  • Average mass774.922 Da
  • Monoisotopic mass774.196167 Da
  • ChemSpider ID23089909

  • Charge - Charge

More details:

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

2-{(1E,3E,5E,7Z)-7-[5-Carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-1,3-dihydro-2H-indol-2-yliden]-1,3,5-heptatrien-1-yl}-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-5-sulfonat [German] [ACD/IUPAC Name]
2-{(1E,3E,5E,7Z)-7-[5-Carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-1,3-dihydro-2H-indol-2-ylidene]-1,3,5-heptatrien-1-yl}-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-5-sulfonate [ACD/IUPAC Name]
2-{(1E,3E,5E,7Z)-7-[5-Carboxy-3,3-diméthyl-1-(4-sulfonatobutyl)-1,3-dihydro-2H-indol-2-ylidène]-1,3,5-heptatrién-1-yl}-3,3-diméthyl-1-(4-sulfonatobutyl)-3H-indolium-5-sulfonate [French] [ACD/IUPAC Name]
3H-Indolium, 2-[(1E,3E,5E,7Z)-7-[5-carboxy-1,3-dihydro-3,3-dimethyl-1-(4-sulfobutyl)-2H-indol-2-ylidene]-1,3,5-heptatrien-1-yl]-3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)-, inner salt, ion(2-) [ACD/Index Name]
2-{7-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-1,3-dihydro-2H-indol-2-ylidene]hepta-1,3,5-trien-1-yl}-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-5-sulfonate
2-{7-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-1,3-dihydro-2H-indol-2-ylidene]hepta-1,3,5-trien-1-yl}-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-5-sulfonate; 2-{7-[5-carboxy-3,3-dimethyl-1-(4-su
2-{7-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-1,3-dihydro-2H-indol-2-ylidene]hepta-1,3,5-trien-1-yl}-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-5-sulfonate; 2-{7-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-2-yl]hepta-2,4,6-trien-1-ylidene}-3,3-dimethyl-1-(4-sulfonatobutyl)indoline-5-sulfonate
2-{7-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-2-yl]hepta-2,4,6-trien-1-ylidene}-3,3-dimethyl-1-(4-sulfonatobutyl)indoline-5-sulfonate
NIR-3 anion
NIR-3(2-)
  • Miscellaneous

    • Chemical Class:

      An anionic unsymmetrical C7 cyanine dye having differentially substituted indoleinine units at either end. ChEBI CHEBI:52875

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: 13
#H bond donors: 4
#Freely Rotating Bonds: 16
#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: 240 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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