ChemSpider 2D Image | 8-[(4-Methyl-3-{[3-({[3-({(3S)-6-methyl-3-[(4,6,8-trisulfo-1-naphthyl)carbamoyl]-1,5-cyclohexadien-1-yl}carbamoyl)phenyl]carbamoyl}amino)benzoyl]amino}benzoyl)amino]-1,3,5-naphthalenetrisulfonic acid | C51H42N6O23S6

8-[(4-Methyl-3-{[3-({[3-({(3S)-6-methyl-3-[(4,6,8-trisulfo-1-naphthyl)carbamoyl]-1,5-cyclohexadien-1-yl}carbamoyl)phenyl]carbamoyl}amino)benzoyl]amino}benzoyl)amino]-1,3,5-naphthalenetrisulfonic acid

  • Molecular FormulaC51H42N6O23S6
  • Average mass1299.296 Da
  • Monoisotopic mass1298.062500 Da
  • ChemSpider ID20581203

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1,3,5-Naphthalenetrisulfonic acid, 8-[[4-methyl-3-[[3-[[[[3-[[[(3S)-6-methyl-3-[[(4,6,8-trisulfo-1-naphthalenyl)amino]carbonyl]-1,5-cyclohexadien-1-yl]amino]carbonyl]phenyl]amino]carbonyl]amino]benzoy l]amino]benzoyl]amino]- [ACD/Index Name]
8-[(4-Methyl-3-{[3-({[3-({(3S)-6-methyl-3-[(4,6,8-trisulfo-1-naphthyl)carbamoyl]-1,5-cyclohexadien-1-yl}carbamoyl)phenyl]carbamoyl}amino)benzoyl]amino}benzoyl)amino]-1,3,5-naphthalenetrisulfonic acid [ACD/IUPAC Name]
8-[(4-Methyl-3-{[3-({[3-({(3S)-6-methyl-3-[(4,6,8-trisulfo-1-naphthyl)carbamoyl]-1,5-cyclohexadien-1-yl}carbamoyl)phenyl]carbamoyl}amino)benzoyl]amino}benzoyl)amino]-1,3,5-naphthalintrisulfonsäure [German] [ACD/IUPAC Name]
Acide 8-[(4-méthyl-3-{[3-({[3-({(3S)-6-méthyl-3-[(4,6,8-trisulfo-1-naphtyl)carbamoyl]-1,5-cyclohexadién-1-yl}carbamoyl)phényl]carbamoyl}amino)benzoyl]amino}benzoyl)amino]-1,3,5-naphtalènetrisulfonique [French] [ACD/IUPAC Name]

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

Density: 1.9±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.836
Molar Refractivity: 302.8±0.4 cm3
#H bond acceptors: 29
#H bond donors: 12
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: 1.36
ACD/LogD (pH 5.5): -12.70
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -12.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 534 Å2
Polarizability: 120.0±0.5 10-24cm3
Surface Tension: 131.7±5.0 dyne/cm
Molar Volume: 685.8±5.0 cm3

Click to predict properties on the Chemicalize site


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