ChemSpider 2D Image | 6-{[(4,7,10-Tris{2-[(2-methyl-2-propanyl)oxy]-2-oxoethyl}-1,4,7,10-tetraazacyclododecan-1-yl)acetyl]amino}hexanoic acid | C34H63N5O9

6-{[(4,7,10-Tris{2-[(2-methyl-2-propanyl)oxy]-2-oxoethyl}-1,4,7,10-tetraazacyclododecan-1-yl)acetyl]amino}hexanoic acid

  • Molecular FormulaC34H63N5O9
  • Average mass685.892 Da
  • Monoisotopic mass685.462585 Da
  • ChemSpider ID10017777

More details:

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

1,4,7,10-Tetraazacyclododecane-1,4,7-triacetic acid, 10-[2-[(5-carboxypentyl)amino]-2-oxoethyl]-, 1,4,7-tris(1,1-dimethylethyl) ester [ACD/Index Name]
6-{[(4,7,10-Tris{2-[(2-methyl-2-propanyl)oxy]-2-oxoethyl}-1,4,7,10-tetraazacyclododecan-1-yl)acetyl]amino}hexanoic acid [ACD/IUPAC Name]
6-{[(4,7,10-Tris{2-[(2-methyl-2-propanyl)oxy]-2-oxoethyl}-1,4,7,10-tetraazacyclododecan-1-yl)acetyl]amino}hexansäure [German] [ACD/IUPAC Name]
Acide 6-{[2-(4,7,10-tris{2-[(2-méthyl-2-propanyl)oxy]-2-oxoéthyl}-1,4,7,10-tétraazacyclododécan-1-yl)acétyl]amino}hexanoïque [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 760.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.5 mmHg at 25°C
Enthalpy of Vaporization: 120.6±6.0 kJ/mol
Flash Point: 413.9±32.9 °C
Index of Refraction: 1.485
Molar Refractivity: 182.3±0.3 cm3
#H bond acceptors: 14
#H bond donors: 2
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 2
ACD/LogP: 4.06
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 9.89
ACD/KOC (pH 5.5): 74.76
ACD/LogD (pH 7.4): 0.75
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.88
Polar Surface Area: 158 Å2
Polarizability: 72.3±0.5 10-24cm3
Surface Tension: 39.0±3.0 dyne/cm
Molar Volume: 635.7±3.0 cm3

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