4-[(E)-[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]benzoate

Systemtic Name: 4-[(E)-[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]benzoate Openeye Name: 4-[(E)-[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]benzoate CAS Name: 4-[(E)-[4-[(2,4-dimethylphenyl)methyl]-1-piperazin-4-iumyl]iminomethyl]benzoate IUPAC Name: 4-[(E)-[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]benzoate Traditional Name: 4-[(E)-[4-(2,4-dimethylbenzyl)piperazin-4-ium-1-yl]iminomethyl]benzoate Formula: C21H25N3O2 MolecularWeight: 351.4421

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C[NH+]2CCN(CC2)N=CC3=CC=C(C=C3)C(=O)[O-])C

Isomeric SMILES

CC1=CC(=C(C=C1)C[NH+]2CCN(CC2)/N=C/C3=CC=C(C=C3)C(=O)[O-])C

InChI

InChI=1S/C21H25N3O2/c1-16-3-6-20(17(2)13-16)15-23-9-11-24(12-10-23)22-14-18-4-7-19(8-5-18)21(25)26/h3-8,13-14H,9-12,15H2,1-2H3,(H,25,26)/b22-14+