ChemSpider 2D Image | (3S,6S,13R)-3-Isopropyl-13-nonyl-6-[4-(propylamino)butyl]-1,4,7,10-tetraazacyclotridecane-2,5,8,11-tetrone | C28H53N5O4

(3S,6S,13R)-3-Isopropyl-13-nonyl-6-[4-(propylamino)butyl]-1,4,7,10-tetraazacyclotridecane-2,5,8,11-tetrone

  • Molecular FormulaC28H53N5O4
  • Average mass523.752 Da
  • Monoisotopic mass523.409729 Da
  • ChemSpider ID20559982

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3S,6S,13R)-3-Isopropyl-13-nonyl-6-[4-(propylamino)butyl]-1,4,7,10-tetraazacyclotridecan-2,5,8,11-tetron [German] [ACD/IUPAC Name]
(3S,6S,13R)-3-Isopropyl-13-nonyl-6-[4-(propylamino)butyl]-1,4,7,10-tetraazacyclotridecane-2,5,8,11-tetrone [ACD/IUPAC Name]
(3S,6S,13R)-3-Isopropyl-13-nonyl-6-[4-(propylamino)butyl]-1,4,7,10-tétraazacyclotridécane-2,5,8,11-tétrone [French] [ACD/IUPAC Name]
1,4,7,10-Tetraazacyclotridecane-2,5,8,11-tetrone, 3-(1-methylethyl)-13-nonyl-6-[4-(propylamino)butyl]-, (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: 799.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 116.2±3.0 kJ/mol
Flash Point: 198.8±33.0 °C
Index of Refraction: 1.462
Molar Refractivity: 147.1±0.3 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 2
ACD/LogP: 2.76
ACD/LogD (pH 5.5): -0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.27
Polar Surface Area: 128 Å2
Polarizability: 58.3±0.5 10-24cm3
Surface Tension: 32.4±3.0 dyne/cm
Molar Volume: 534.9±3.0 cm3

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