ChemSpider 2D Image | [({(3Z)-3-[(3-{[Bis(carboxymethyl)amino]methyl}-4-hydroxy-5-methylphenyl)(2-sulfophenyl)methylene]-5-methyl-6-oxo-1,4-cyclohexadien-1-yl}methyl)(carboxymethyl)amino]acetic acid | C31H32N2O13S

[({(3Z)-3-[(3-{[Bis(carboxymethyl)amino]methyl}-4-hydroxy-5-methylphenyl)(2-sulfophenyl)methylene]-5-methyl-6-oxo-1,4-cyclohexadien-1-yl}methyl)(carboxymethyl)amino]acetic acid

  • Molecular FormulaC31H32N2O13S
  • Average mass672.656 Da
  • Monoisotopic mass672.162537 Da
  • ChemSpider ID4777420

  • Double-bond stereo - Double-bond stereo

More details:

Featured data source
The Merck Index Online

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

[({(3Z)-3-[(3-{[Bis(carboxymethyl)amino]methyl}-4-hydroxy-5-methylphenyl)(2-sulfophenyl)methylen]-5-methyl-6-oxo-1,4-cyclohexadien-1-yl}methyl)(carboxymethyl)amino]essigsäure [German] [ACD/IUPAC Name]
[({(3Z)-3-[(3-{[Bis(carboxymethyl)amino]methyl}-4-hydroxy-5-methylphenyl)(2-sulfophenyl)methylene]-5-methyl-6-oxo-1,4-cyclohexadien-1-yl}methyl)(carboxymethyl)amino]acetic acid [ACD/IUPAC Name]
[({(3Z)-3-[(3-{[bis(carboxymethyl)amino]methyl}-4-hydroxy-5-methylphenyl)(2-sulfophenyl)methylidene]-5-methyl-6-oxocyclohexa-1,4-dien-1-yl}methyl)(carboxymethyl)amino]acetic acid
Acide [({(3Z)-3-[(3-{[bis(carboxyméthyl)amino]méthyl}-4-hydroxy-5-méthylphényl)(2-sulfophényl)méthylène]-5-méthyl-6-oxo-1,4-cyclohexadién-1-yl}méthyl)(carboxyméthyl)amino]acétique [French] [ACD/IUPAC Name]
({3-[1-{3-[(Bis-carboxymethyl-amino)-methyl]-4-hydroxy-5-methyl-phenyl}-1-(2-sulfo-phenyl)-meth-(E)-ylidene]-5-methyl-6-oxo-cyclohexa-1,4-dienylmethyl}-carboxymethyl-amino)-acetic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL329371/
Xylenol orange [Wiki]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.661
Molar Refractivity: 162.6±0.4 cm3
#H bond acceptors: 15
#H bond donors: 6
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: 2.07
ACD/LogD (pH 5.5): -4.70
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 256 Å2
Polarizability: 64.4±0.5 10-24cm3
Surface Tension: 78.9±3.0 dyne/cm
Molar Volume: 439.7±3.0 cm3

Click to predict properties on the Chemicalize site


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