ChemSpider 2D Image | (7R)-4-Hydroxy-N,N,N-trimethyl-7-({12-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]dodecanoyl}oxy)-10-oxo-3,5,9-trioxa-4-phosphapentacosan-1-aminium 4-oxide | C42H75N5O11P

(7R)-4-Hydroxy-N,N,N-trimethyl-7-({12-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]dodecanoyl}oxy)-10-oxo-3,5,9-trioxa-4-phosphapentacosan-1-aminium 4-oxide

  • Molecular FormulaC42H75N5O11P
  • Average mass857.045 Da
  • Monoisotopic mass856.519531 Da
  • ChemSpider ID26331608

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(7R) 4-Oxyde de 4-hydroxy-N,N,N-triméthyl-7-({12-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]dodecanoyl}oxy)-10-oxo-3,5,9-trioxa-4-phosphapentacosan-1-aminium [French] [ACD/IUPAC Name]
(7R)-4-Hydroxy-N,N,N-trimethyl-7-({12-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]dodecanoyl}oxy)-10-oxo-3,5,9-trioxa-4-phosphapentacosan-1-aminium 4-oxide [ACD/IUPAC Name]
(7R)-4-Hydroxy-N,N,N-trimethyl-7-({12-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]dodecanoyl}oxy)-10-oxo-3,5,9-trioxa-4-phosphapentacosan-1-aminium-4-oxid [German] [ACD/IUPAC Name]
Ethanaminium, 2-[[hydroxy[(2R)-2-[[12-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]-1-oxododecyl]oxy]-3-[(1-oxohexadecyl)oxy]propoxy]phosphinyl]oxy]-N,N,N-trimethyl- [ACD/Index Name]
12-NBD-PC
1-hexadecanoyl-2-{12-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]dodecanoyl}-sn-glycero-3-phosphocholine
1-palmitoyl-2-(12-[N-(7-nitrobenz-2-oxa-1,3-diazol-4-yl)amino]dodecanoyl)-sn-glycero-3-posphocholine
1-palmitoyl-2-{12-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]dodecanoyl}-sn-glycero-3-phosphocholine
2-(12-(7-nitrobenz-2-oxa-1,3-diazol-4-yl)amino)dodecanoyl-1-hexadecanoyl-sn-glycero-3-phosphocholine
2-{[(2R)-2-{12-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]dodecanoyloxy}-3-(1-hexadecanoyloxy)propoxy](hydroxy)phosphoryloxy}-N,N,N-trimethylethanaminium
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

9686440 [DBID]
  • Miscellaneous

    • Chemical Class:

      A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at C-1 and C-2 are hexadecanoyl and 12-[(7-nitrobenz-2-oxa-1,3-diazol-4-yl)amino]dodecanoyl respectively. ChEBI CHEBI:59416

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 16
#H bond donors: 2
#Freely Rotating Bonds: 40
#Rule of 5 Violations: 3
ACD/LogP: 8.98
ACD/LogD (pH 5.5): 6.79
ACD/BCF (pH 5.5): 118089.37
ACD/KOC (pH 5.5): 220185.48
ACD/LogD (pH 7.4): 6.79
ACD/BCF (pH 7.4): 118093.38
ACD/KOC (pH 7.4): 220192.98
Polar Surface Area: 215 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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