[6-azaniumyl-4,5-bis[[(E)-octadec-9-enoyl]oxy]-1-oxidanyl-hexan-3-yl]azanium iodide

Systemtic Name: [6-azaniumyl-4,5-bis[[(E)-octadec-9-enoyl]oxy]-1-oxidanyl-hexan-3-yl]azanium iodide Openeye Name: [4-azaniumyl-6-hydroxy-2,3-bis[[(E)-octadec-9-enoyl]oxy]hexyl]ammonium iodide CAS Name: [6-ammonio-1-hydroxy-4,5-bis[(E)-1-oxooctadec-9-enoxy]hexan-3-yl]ammonium iodide IUPAC Name: [6-azaniumyl-1-hydroxy-4,5-bis[[(E)-octadec-9-enoyl]oxy]hexan-3-yl]azanium iodide Traditional Name: [4-ammonio-6-hydroxy-2,3-bis[[(E)-octadec-9-enoyl]oxy]hexyl]ammonium iodide Formula: C42H82IN2O5+ MolecularWeight: 822.01535

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC=CCCCCCCCC(=O)OC(C[NH3+])C(C(CCO)[NH3+])OC(=O)CCCCCCCC=CCCCCCCCC.[I-]

Isomeric SMILES

CCCCCCCC/C=C/CCCCCCCC(=O)OC(C[NH3+])C(C(CCO)[NH3+])OC(=O)CCCCCCC/C=C/CCCCCCCC.[I-]

InChI

InChI=1S/C42H80N2O5.HI/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(46)48-39(37-43)42(38(44)35-36-45)49-41(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h17-20,38-39,42,45H,3-16,21-37,43-44H2,1-2H3;1H/p+1/b19-17+,20-18+;