4-[[[4-[2-(tert-butylamino)-2-oxidanylidene-ethoxy]phenyl]methylazaniumyl]methyl]benzoate

Systemtic Name: 4-[[[4-[2-(tert-butylamino)-2-oxidanylidene-ethoxy]phenyl]methylazaniumyl]methyl]benzoate Openeye Name: 4-[[[4-[2-(tert-butylamino)-2-oxo-ethoxy]phenyl]methylammonio]methyl]benzoate CAS Name: 4-[[[4-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methylammonio]methyl]benzoate IUPAC Name: 4-[[[4-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methylazaniumyl]methyl]benzoate Traditional Name: 4-[[[4-[2-(tert-butylamino)-2-keto-ethoxy]benzyl]ammonio]methyl]benzoate Formula: C21H26N2O4 MolecularWeight: 370.44214

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)NC(=O)COC1=CC=C(C=C1)C[NH2+]CC2=CC=C(C=C2)C(=O)[O-]

Isomeric SMILES

CC(C)(C)NC(=O)COC1=CC=C(C=C1)C[NH2+]CC2=CC=C(C=C2)C(=O)[O-]

InChI

InChI=1S/C21H26N2O4/c1-21(2,3)23-19(24)14-27-18-10-6-16(7-11-18)13-22-12-15-4-8-17(9-5-15)20(25)26/h4-11,22H,12-14H2,1-3H3,(H,23,24)(H,25,26)