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Inherent Properties, Identifiers and References
ChemSpider ID: 321297
Empirical Formula: C46H92NO8P
Molecular Weight: 818.1983
Nominal Mass: 817 Da
Average Mass: 818.1983 Da
Monoisotopic Mass: 817.656055 Da
Systematic Name: 2,3-bis(12-methyloctadecanoyloxy)propyl 2-trimethylammonioethyl p​hosphate
SMILES: O=C(OCC(OC(=O)CCCCCCCCCCC(C)CCCCCC)COP([O-])(=O)OCC[N+](C)(C)C)CC​CCCCCCCCC(C)CCCCCC Copy
InChI: InChI=1/C46H92NO8P/c1-8-10-12-26-32-42(3)34-28-22-18-14-16-20-24-​30-36-45(48)52-40-44(41-54-56(50,51)53-39-38-47(5,6)7)55-46(49)37​-31-25-21-17-15-19-23-29-35-43(4)33-27-13-11-9-2/h42-44H,8-41H2,1​-7H3 Copy
InChIKey: MLYJDPAWTPGTME-UHFFFAOYAQ
Std. InChI: InChI=1S/C46H92NO8P/c1-8-10-12-26-32-42(3)34-28-22-18-14-16-20-24​-30-36-45(48)52-40-44(41-54-56(50,51)53-39-38-47(5,6)7)55-46(49)3​7-31-25-21-17-15-19-23-29-35-43(4)33-27-13-11-9-2/h42-44H,8-41H2,​1-7H3 Copy
Std. InChIKey: MLYJDPAWTPGTME-UHFFFAOYSA-N
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Predicted Properties
SimBioSys LASSO