ChemSpider 2D Image | {[2-(2-{2-[Bis(carboxymethyl)amino]-5-(2,7-dichloro-6-hydroxy-3-oxo-3H-xanthen-9-yl)phenoxy}ethoxy)-4-methylphenyl](carboxymethyl)amino}acetic acid | C36H30Cl2N2O13

{[2-(2-{2-[Bis(carboxymethyl)amino]-5-(2,7-dichloro-6-hydroxy-3-oxo-3H-xanthen-9-yl)phenoxy}ethoxy)-4-methylphenyl](carboxymethyl)amino}acetic acid

  • Molecular FormulaC36H30Cl2N2O13
  • Average mass769.535 Da
  • Monoisotopic mass768.112488 Da
  • ChemSpider ID94730

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

{[2-(2-{2-[Bis(carboxymethyl)amino]-5-(2,7-dichlor-6-hydroxy-3-oxo-3H-xanthen-9-yl)phenoxy}ethoxy)-4-methylphenyl](carboxymethyl)amino}essigsäure [German] [ACD/IUPAC Name]
{[2-(2-{2-[Bis(carboxymethyl)amino]-5-(2,7-dichloro-6-hydroxy-3-oxo-3H-xanthen-9-yl)phenoxy}ethoxy)-4-methylphenyl](carboxymethyl)amino}acetic acid [ACD/IUPAC Name]
Acide {[2-(2-{2-[bis(carboxyméthyl)amino]-5-(2,7-dichloro-6-hydroxy-3-oxo-3H-xanthén-9-yl)phénoxy}éthoxy)-4-méthylphényl](carboxyméthyl)amino}acétique [French] [ACD/IUPAC Name]
{[2-(2-{2-[bis(carboxylatomethyl)amino]-5-(2,7-dichloro-6-oxido-3-oxo-3H-xanthen-9-yl)phenoxy}ethoxy)-4-methylphenyl](carboxylatomethyl)amino}acetic acid
10636569 [Beilstein]
121714-13-4 [RN]
122295-33-4 [RN]
123632-39-3 [RN]
129038-44-4 [RN]
2-[2-[2-[2-[bis(carboxymethyl)amino]-5-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)phenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C11369 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point: 1056.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 162.0±3.0 kJ/mol
Flash Point: 592.4±34.3 °C
Index of Refraction: 1.734
Molar Refractivity: 185.1±0.4 cm3
#H bond acceptors: 15
#H bond donors: 5
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: 3.25
ACD/LogD (pH 5.5): -1.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 221 Å2
Polarizability: 73.4±0.5 10-24cm3
Surface Tension: 97.3±5.0 dyne/cm
Molar Volume: 462.1±5.0 cm3

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