methyl 2-[2-[4-(diphenylmethyl)piperazin-1-ium-1-yl]ethanoylamino]benzoate

Systemtic Name: methyl 2-[2-[4-(diphenylmethyl)piperazin-1-ium-1-yl]ethanoylamino]benzoate Openeye Name: methyl 2-[[2-(4-benzhydrylpiperazin-1-ium-1-yl)acetyl]amino]benzoate CAS Name: 2-[[2-[4-(diphenylmethyl)-1-piperazin-1-iumyl]-1-oxoethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 2-[[2-(4-benzhydrylpiperazin-1-ium-1-yl)acetyl]amino]benzoate Traditional Name: 2-[[2-(4-benzhydrylpiperazin-1-ium-1-yl)acetyl]amino]benzoic acid methyl ester Formula: C27H30N3O3+ MolecularWeight: 444.5454

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=CC=C1NC(=O)C[NH+]2CCN(CC2)C(C3=CC=CC=C3)C4=CC=CC=C4

Isomeric SMILES

COC(=O)C1=CC=CC=C1NC(=O)C[NH+]2CCN(CC2)C(C3=CC=CC=C3)C4=CC=CC=C4

InChI

InChI=1S/C27H29N3O3/c1-33-27(32)23-14-8-9-15-24(23)28-25(31)20-29-16-18-30(19-17-29)26(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-15,26H,16-20H2,1H3,(H,28,31)/p+1