(E,2S,3R)-2-(12-pyridin-1-ium-1-yldodecylamino)octadec-4-ene-1,3-diol bromide

Systemtic Name: (E,2S,3R)-2-(12-pyridin-1-ium-1-yldodecylamino)octadec-4-ene-1,3-diol bromide Openeye Name: (E,2S,3R)-2-(12-pyridin-1-ium-1-yldodecylamino)octadec-4-ene-1,3-diol bromide CAS Name: (E,2S,3R)-2-[12-(1-pyridin-1-iumyl)dodecylamino]-4-octadecene-1,3-diol bromide IUPAC Name: (E,2S,3R)-2-(12-pyridin-1-ium-1-yldodecylamino)octadec-4-ene-1,3-diol bromide Traditional Name: (E,2S,3R)-2-(12-pyridin-1-ium-1-yldodecylamino)octadec-4-ene-1,3-diol bromide Formula: C35H65BrN2O2 MolecularWeight: 625.8068

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C35H65N2O2.BrH/c1-2-3-4-5-6-7-8-9-10-13-16-19-23-28-35(39)34(33-38)36-29-24-20-17-14-11-12-15-18-21-25-30-37-31-26-22-27-32-37;/h22-23,26-28,31-32,34-36,38-39H,2-21,24-25,29-30,33H2,1H3;1H/q+1;/p-1/b28-23+;/t34-,35+;/m0./s1