[4-[(E)-2-(1-docosylpyridin-1-ium-4-yl)ethenyl]phenyl] tridecanoate bromide

Systemtic Name: [4-[(E)-2-(1-docosylpyridin-1-ium-4-yl)ethenyl]phenyl] tridecanoate bromide Openeye Name: [4-[(E)-2-(1-docosylpyridin-1-ium-4-yl)vinyl]phenyl] tridecanoate bromide CAS Name: tridecanoic acid [4-[(E)-2-(1-docosyl-4-pyridin-1-iumyl)ethenyl]phenyl] ester bromide IUPAC Name: [4-[(E)-2-(1-docosylpyridin-1-ium-4-yl)ethenyl]phenyl] tridecanoate bromide Traditional Name: tridecanoic acid [4-[(E)-2-(1-behenylpyridin-1-ium-4-yl)vinyl]phenyl] ester bromide Formula: C48H80BrNO2 MolecularWeight: 783.0583

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCCCCC[N+]1=CC=C(C=C1)C=CC2=CC=C(C=C2)OC(=O)CCCCCCCCCCCC.[Br-]

Isomeric SMILES

CCCCCCCCCCCCCCCCCCCCCC[N+]1=CC=C(C=C1)/C=C/C2=CC=C(C=C2)OC(=O)CCCCCCCCCCCC.[Br-]

InChI

InChI=1S/C48H80NO2.BrH/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-42-49-43-40-46(41-44-49)35-34-45-36-38-47(39-37-45)51-48(50)33-31-29-27-25-14-12-10-8-6-4-2;/h34-41,43-44H,3-33,42H2,1-2H3;1H/q+1;/p-1/b35-34+;