ChemSpider 2D Image | (2Z,4S,12aS)-2-[Amino(hydroxy)methylene]-4-(dimethylamino)-10,11,12a-trihydroxy-7-iodo-4a,5a,6,12a-tetrahydro-1,3,12(2H,4H,5H)-tetracenetrione | C21H21IN2O7

(2Z,4S,12aS)-2-[Amino(hydroxy)methylene]-4-(dimethylamino)-10,11,12a-trihydroxy-7-iodo-4a,5a,6,12a-tetrahydro-1,3,12(2H,4H,5H)-tetracenetrione

  • Molecular FormulaC21H21IN2O7
  • Average mass540.305 Da
  • Monoisotopic mass540.039307 Da
  • ChemSpider ID9104832

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 4 defined stereocentres

More details:

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

(2Z,4S,12aS)-2-[Amino(hydroxy)methylen]-4-(dimethylamino)-10,11,12a-trihydroxy-7-iod-4a,5a,6,12a-tetrahydro-1,3,12(2H,4H,5H)-tetracentrion [German] [ACD/IUPAC Name]
(2Z,4S,12aS)-2-[Amino(hydroxy)methylene]-4-(dimethylamino)-10,11,12a-trihydroxy-7-iodo-4a,5a,6,12a-tetrahydro-1,3,12(2H,4H,5H)-tetracenetrione [ACD/IUPAC Name]
(2Z,4S,12aS)-2-[Amino(hydroxy)méthylène]-4-(diméthylamino)-10,11,12a-trihydroxy-7-iodo-4a,5a,6,12a-tétrahydro-1,3,12(2H,4H,5H)-tétracènetrione [French] [ACD/IUPAC Name]
1,3,12(2H,4H,5H)-Naphthacenetrione, 2-(aminohydroxymethylene)-4-(dimethylamino)-4a,5a,6,12a-tetrahydro-10,11,12a-trihydroxy-7-iodo-, (2Z,4S,12aS)- [ACD/Index Name]

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

Density: 2.0±0.1 g/cm3
Boiling Point: 676.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.3±3.0 kJ/mol
Flash Point: 362.9±31.5 °C
Index of Refraction: 1.781
Molar Refractivity: 115.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 2
ACD/LogP: 2.22
ACD/LogD (pH 5.5): 0.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.88
ACD/LogD (pH 7.4): -1.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 161 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 102.1±5.0 dyne/cm
Molar Volume: 275.8±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement