(E)-2-cyano-3-[4-[4-(2-ethylhexyl)-4-methyl-piperazin-4-ium-1-yl]phenyl]prop-2-enoic acid

Systemtic Name: (E)-2-cyano-3-[4-[4-(2-ethylhexyl)-4-methyl-piperazin-4-ium-1-yl]phenyl]prop-2-enoic acid Openeye Name: (E)-2-cyano-3-[4-[4-(2-ethylhexyl)-4-methyl-piperazin-4-ium-1-yl]phenyl]prop-2-enoic acid CAS Name: (E)-2-cyano-3-[4-[4-(2-ethylhexyl)-4-methyl-1-piperazin-4-iumyl]phenyl]-2-propenoic acid IUPAC Name: (E)-2-cyano-3-[4-[4-(2-ethylhexyl)-4-methylpiperazin-4-ium-1-yl]phenyl]prop-2-enoic acid Traditional Name: (E)-2-cyano-3-[4-[4-(2-ethylhexyl)-4-methyl-piperazin-4-ium-1-yl]phenyl]acrylic acid Formula: C23H34N3O2+ MolecularWeight: 384.53496

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(CC)C[N+]1(CCN(CC1)C2=CC=C(C=C2)C=C(C#N)C(=O)O)C

Isomeric SMILES

CCCCC(CC)C[N+]1(CCN(CC1)C2=CC=C(C=C2)/C=C(\C#N)/C(=O)O)C

InChI

InChI=1S/C23H33N3O2/c1-4-6-7-19(5-2)18-26(3)14-12-25(13-15-26)22-10-8-20(9-11-22)16-21(17-24)23(27)28/h8-11,16,19H,4-7,12-15,18H2,1-3H3/p+1/b21-16+