N-(2-(bis(2-(oleoyloxy)propyl)amino)ethyl)-2-hydroxy-N-(2-hydroxypropyl)-N-methylpropan-1-aminium methyl sulfate (Q27271215)

N-[2-(Bis{2-[(9Z)-9-octadecenoyloxy]propyl}amino)ethyl]-2-hydroxy-N-(2-hydroxypropyl)-N-methyl-1-propanaminium methyl sulfate (English)

14 October 2016

chemical formula

C₅₂H₁₀₂N₂O₁₀S

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

CCCCCCCCC=CCCCCCCCC(=O)OC(CN(CC(OC(=O)CCCCCCCC=CCCCCCCCC)C)CC[N+](CC(O)C)(CC(O)C)C)C.COS(=O)(=O)[O-]

1 reference

N-(2-(bis(2-(oleoyloxy)propyl)amino)ethyl)-2-hydroxy-N-(2-hydroxypropyl)-N-methylpropan-1-aminium methyl sulfate (English)

14 October 2016

isomeric SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)OC(CN(CC(OC(=O)CCCCCCC/C=C\CCCCCCCC)C)CC[N+](CC(O)C)(CC(O)C)C)C.COS(=O)(=O)[O-]

1 reference

N-(2-(bis(2-(oleoyloxy)propyl)amino)ethyl)-2-hydroxy-N-(2-hydroxypropyl)-N-methylpropan-1-aminium methyl sulfate (English)

InChI=1S/C51H99N2O6.CH4O4S/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-50(56)58-48(5)42-52(40-41-53(7,44-46(3)54)45-47(4)55)43-49(6)59-51(57)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-2;1-5-6(2,3)4/h22-25,46-49,54-55H,8-21,26-45H2,1-7H3;1H3,(H,2,3,4)/q+1;/p-1/b24-22-,25-23-;

14 October 2016

Identifiers

InChI

1 reference

N-(2-(bis(2-(oleoyloxy)propyl)amino)ethyl)-2-hydroxy-N-(2-hydroxypropyl)-N-methylpropan-1-aminium methyl sulfate (English)

ZEGHAPRVZCYQFL-PBAYCENZSA-M

14 October 2016

InChIKey

1 reference

N-(2-(bis(2-(oleoyloxy)propyl)amino)ethyl)-2-hydroxy-N-(2-hydroxypropyl)-N-methylpropan-1-aminium methyl sulfate (English)

14 October 2016

1 reference

matched by identifier from

N-[2-(Bis{2-[(9Z)-9-octadecenoyloxy]propyl}amino)ethyl]-2-hydroxy-N-(2-hydroxypropyl)-N-methyl-1-propanaminium methyl sulfate (English)

14 October 2016

2 references

26 December 2021

InChIKey

ZEGHAPRVZCYQFL-PBAYCENZSA-M

1 reference

2 references