ChemSpider 2D Image | 4-Carbamimidamidobutyl (7R,8aS)-7-[(4Z)-7-hydroxy-4-hepten-1-yl]-4-methyl-2,4,6,7,8,8a-hexahydro-1H-5,6,8b-triazaacenaphthylene-3-carboxylate | C23H38N6O3

4-Carbamimidamidobutyl (7R,8aS)-7-[(4Z)-7-hydroxy-4-hepten-1-yl]-4-methyl-2,4,6,7,8,8a-hexahydro-1H-5,6,8b-triazaacenaphthylene-3-carboxylate

  • Molecular FormulaC23H38N6O3
  • Average mass446.586 Da
  • Monoisotopic mass446.300537 Da
  • ChemSpider ID35516973

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 3 defined stereocentres

More details:

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

(7R,8aS)-7-[(4Z)-7-Hydroxy-4-heptén-1-yl]-4-méthyl-2,4,6,7,8,8a-hexahydro-1H-5,6,8b-triazaacénaphtylène-3-carboxylate de 4-carbamimidamidobutyle [French] [ACD/IUPAC Name]
1H-5,6,8b-Triazaacenaphthylene-3-carboxylic acid, 2,4,6,7,8,8a-hexahydro-7-[(4Z)-7-hydroxy-4-hepten-1-yl]-4-methyl-, 4-[(aminoiminomethyl)amino]butyl ester, (7R,8aS)- [ACD/Index Name]
4-Carbamimidamidobutyl (7R,8aS)-7-[(4Z)-7-hydroxy-4-hepten-1-yl]-4-methyl-2,4,6,7,8,8a-hexahydro-1H-5,6,8b-triazaacenaphthylene-3-carboxylate [ACD/IUPAC Name]
4-Carbamimidamidobutyl-(7R,8aS)-7-[(4Z)-7-hydroxy-4-hepten-1-yl]-4-methyl-2,4,6,7,8,8a-hexahydro-1H-5,6,8b-triazaacenaphthylen-3-carboxylat [German] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 608.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 103.7±6.0 kJ/mol
Flash Point: 321.9±34.3 °C
Index of Refraction: 1.639
Molar Refractivity: 120.8±0.5 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 0.63
ACD/LogD (pH 5.5): -1.95
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.95
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 136 Å2
Polarizability: 47.9±0.5 10-24cm3
Surface Tension: 53.7±7.0 dyne/cm
Molar Volume: 335.7±7.0 cm3

Click to predict properties on the Chemicalize site


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