[2-oxidanylidene-2-[4-(phenylmethyl)piperazin-4-ium-1-yl]ethyl] 3,4,5-triacetyloxybenzoate

Systemtic Name: [2-oxidanylidene-2-[4-(phenylmethyl)piperazin-4-ium-1-yl]ethyl] 3,4,5-triacetyloxybenzoate Openeye Name: [2-(4-benzylpiperazin-4-ium-1-yl)-2-oxo-ethyl] 3,4,5-triacetoxybenzoate CAS Name: 3,4,5-triacetyloxybenzoic acid [2-oxo-2-[4-(phenylmethyl)-1-piperazin-4-iumyl]ethyl] ester IUPAC Name: [2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl] 3,4,5-triacetyloxybenzoate Traditional Name: 3,4,5-triacetoxybenzoic acid [2-(4-benzylpiperazin-4-ium-1-yl)-2-keto-ethyl] ester Formula: C26H29N2O9+ MolecularWeight: 513.51646

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OC1=CC(=CC(=C1OC(=O)C)OC(=O)C)C(=O)OCC(=O)N2CC[NH+](CC2)CC3=CC=CC=C3

Isomeric SMILES

CC(=O)OC1=CC(=CC(=C1OC(=O)C)OC(=O)C)C(=O)OCC(=O)N2CC[NH+](CC2)CC3=CC=CC=C3

InChI

InChI=1S/C26H28N2O9/c1-17(29)35-22-13-21(14-23(36-18(2)30)25(22)37-19(3)31)26(33)34-16-24(32)28-11-9-27(10-12-28)15-20-7-5-4-6-8-20/h4-8,13-14H,9-12,15-16H2,1-3H3/p+1