4-[(E)-2-(1-docosylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethyl-aniline sulfate

Systemtic Name: 4-[(E)-2-(1-docosylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethyl-aniline sulfate Openeye Name: 4-[(E)-2-(1-docosylpyridin-1-ium-4-yl)vinyl]-N,N-dimethyl-aniline sulfate CAS Name: 4-[(E)-2-(1-docosyl-4-pyridin-1-iumyl)ethenyl]-N,N-dimethylaniline sulfate IUPAC Name: 4-[(E)-2-(1-docosylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline sulfate Traditional Name: [4-[(E)-2-(1-behenylpyridin-1-ium-4-yl)vinyl]phenyl]-dimethyl-amine sulfate Formula: C74H122N4O4S MolecularWeight: 1163.84988

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/2C37H61N2.H2O4S/c2*1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32-39-33-30-36(31-34-39)25-24-35-26-28-37(29-27-35)38(2)3;1-5(2,3)4/h2*24-31,33-34H,4-23,32H2,1-3H3;(H2,1,2,3,4)/q2*+1;/p-2