(E,2S,3S)-2-(16-pyridin-1-ium-1-ylhexadecylamino)octadec-4-ene-1,3-diol bromide

Systemtic Name: (E,2S,3S)-2-(16-pyridin-1-ium-1-ylhexadecylamino)octadec-4-ene-1,3-diol bromide Openeye Name: (E,2S,3S)-2-(16-pyridin-1-ium-1-ylhexadecylamino)octadec-4-ene-1,3-diol bromide CAS Name: (E,2S,3S)-2-[16-(1-pyridin-1-iumyl)hexadecylamino]-4-octadecene-1,3-diol bromide IUPAC Name: (E,2S,3S)-2-(16-pyridin-1-ium-1-ylhexadecylamino)octadec-4-ene-1,3-diol bromide Traditional Name: (E,2S,3S)-2-(16-pyridin-1-ium-1-ylhexadecylamino)octadec-4-ene-1,3-diol bromide Formula: C39H73BrN2O2 MolecularWeight: 681.91312

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCC=CC(C(CO)NCCCCCCCCCCCCCCCC[N+]1=CC=CC=C1)O.[Br-]

Isomeric SMILES

CCCCCCCCCCCCC/C=C/[C@@H]([C@H](CO)NCCCCCCCCCCCCCCCC[N+]1=CC=CC=C1)O.[Br-]

InChI

InChI=1S/C39H73N2O2.BrH/c1-2-3-4-5-6-7-8-11-14-17-20-23-27-32-39(43)38(37-42)40-33-28-24-21-18-15-12-9-10-13-16-19-22-25-29-34-41-35-30-26-31-36-41;/h26-27,30-32,35-36,38-40,42-43H,2-25,28-29,33-34,37H2,1H3;1H/q+1;/p-1/b32-27+;/t38-,39-;/m0./s1