ChemSpider 2D Image | 2,2',2''-{10-[(2S,3R)-1,3,4-Trihydroxy-2-butanyl]-1,4,7,10-tetraazacyclododecane-1,4,7-triyl}triacetic acid | C18H34N4O9

2,2',2''-{10-[(2S,3R)-1,3,4-Trihydroxy-2-butanyl]-1,4,7,10-tetraazacyclododecane-1,4,7-triyl}triacetic acid

  • Molecular FormulaC18H34N4O9
  • Average mass450.484 Da
  • Monoisotopic mass450.232574 Da
  • ChemSpider ID34994015

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1,4,7,10-Tetraazacyclododecane-1,4,7-triacetic acid, 10-[(1S,2R)-2,3-dihydroxy-1-(hydroxymethyl)propyl]- [ACD/Index Name]
2,2',2''-{10-[(2S,3R)-1,3,4-Trihydroxy-2-butanyl]-1,4,7,10-tetraazacyclododecan-1,4,7-triyl}triessigsäure [German] [ACD/IUPAC Name]
2,2',2''-{10-[(2S,3R)-1,3,4-Trihydroxy-2-butanyl]-1,4,7,10-tetraazacyclododecane-1,4,7-triyl}triacetic acid [ACD/IUPAC Name]
Acide 2,2',2''-{10-[(2S,3R)-1,3,4-trihydroxy-2-butanyl]-1,4,7,10-tétraazacyclododécane-1,4,7-triyl}triacétique [French] [ACD/IUPAC Name]
151852-61-8 [RN]
2-[4,7-bis(carboxymethyl)-10-[(1R,2S)-2,3-dihydroxy-1-(hydroxymethyl)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
2-[4,7-bis(carboxymethyl)-10-[(1R,2S)-2,3-dihydroxy-1-methylol-propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
2-[4,7-bis(carboxymethyl)-10-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
2-[4,7-bis(carboxymethyl)-10-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]ethanoic acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 738.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.5 mmHg at 25°C
Enthalpy of Vaporization: 123.0±6.0 kJ/mol
Flash Point: 400.4±32.9 °C
Index of Refraction: 1.551
Molar Refractivity: 106.9±0.3 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: -2.35
ACD/LogD (pH 5.5): -5.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 186 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 61.9±3.0 dyne/cm
Molar Volume: 335.2±3.0 cm3

Click to predict properties on the Chemicalize site


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