ChemSpider 2D Image | N-{6-[(Iodoacetyl)amino]hexyl}-5-[(4S)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide | C18H31IN4O3S

N-{6-[(Iodoacetyl)amino]hexyl}-5-[(4S)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide

  • Molecular FormulaC18H31IN4O3S
  • Average mass510.433 Da
  • Monoisotopic mass510.116150 Da
  • ChemSpider ID23976250

  • defined stereocentres - 1 of 3 defined stereocentres

More details:

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

1H-Thieno[3,4-d]imidazole-4-pentanamide, hexahydro-N-[6-[(2-iodoacetyl)amino]hexyl]-2-oxo-, (4S)- [ACD/Index Name]
N-{6-[(2-Iodoacétyl)amino]hexyl}-5-[(4S)-2-oxohexahydro-1H-thiéno[3,4-d]imidazol-4-yl]pentanamide [French] [ACD/IUPAC Name]
N-{6-[(Iodacetyl)amino]hexyl}-5-[(4S)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamid [German] [ACD/IUPAC Name]
N-{6-[(Iodoacetyl)amino]hexyl}-5-[(4S)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide [ACD/IUPAC Name]
1219116-86-5 [RN]
93285-75-7 [RN]
N-[6-[(2-iodoacetyl)amino]hexyl]-5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide
N-Biotinyl-N'-(iodoacetyl)-1,6-hexanediamine

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

Density: 1.4±0.1 g/cm3
Boiling Point: 793.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 115.4±3.0 kJ/mol
Flash Point: 433.8±32.9 °C
Index of Refraction: 1.560
Molar Refractivity: 116.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 0.72
ACD/LogD (pH 5.5): 1.77
ACD/BCF (pH 5.5): 13.01
ACD/KOC (pH 5.5): 218.38
ACD/LogD (pH 7.4): 1.77
ACD/BCF (pH 7.4): 13.01
ACD/KOC (pH 7.4): 218.38
Polar Surface Area: 125 Å2
Polarizability: 46.2±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 360.8±3.0 cm3

Click to predict properties on the Chemicalize site


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