ChemSpider 2D Image | (3S,6S,13R)-6-(4-Aminobutyl)-3-[(2S)-2-butanyl]-13-undecyl-1,4,7,10-tetraazacyclotridecane-2,5,8,11-tetrone | C28H53N5O4

(3S,6S,13R)-6-(4-Aminobutyl)-3-[(2S)-2-butanyl]-13-undecyl-1,4,7,10-tetraazacyclotridecane-2,5,8,11-tetrone

  • Molecular FormulaC28H53N5O4
  • Average mass523.752 Da
  • Monoisotopic mass523.409729 Da
  • ChemSpider ID8967478

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3S,6S,13R)-6-(4-Aminobutyl)-3-[(2S)-2-butanyl]-13-undecyl-1,4,7,10-tetraazacyclotridecan-2,5,8,11-tetron [German] [ACD/IUPAC Name]
(3S,6S,13R)-6-(4-Aminobutyl)-3-[(2S)-2-butanyl]-13-undecyl-1,4,7,10-tetraazacyclotridecane-2,5,8,11-tetrone [ACD/IUPAC Name]
(3S,6S,13R)-6-(4-Aminobutyl)-3-[(2S)-2-butanyl]-13-undécyl-1,4,7,10-tétraazacyclotridécane-2,5,8,11-tétrone [French] [ACD/IUPAC Name]
1,4,7,10-Tetraazacyclotridecane-2,5,8,11-tetrone, 6-(4-aminobutyl)-3-[(1S)-1-methylpropyl]-13-undecyl-, (3S,6S,13R)- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 811.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 118.0±3.0 kJ/mol
Flash Point: 444.8±34.3 °C
Index of Refraction: 1.467
Molar Refractivity: 147.1±0.3 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 2
ACD/LogP: 3.06
ACD/LogD (pH 5.5): 0.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.13
ACD/LogD (pH 7.4): 0.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.41
Polar Surface Area: 142 Å2
Polarizability: 58.3±0.5 10-24cm3
Surface Tension: 33.8±3.0 dyne/cm
Molar Volume: 529.8±3.0 cm3

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