methyl 1-[4-(phenylmethyl)piperazin-4-ium-1-yl]isoquinoline-3-carboxylate

Systemtic Name: methyl 1-[4-(phenylmethyl)piperazin-4-ium-1-yl]isoquinoline-3-carboxylate Openeye Name: methyl 1-(4-benzylpiperazin-4-ium-1-yl)isoquinoline-3-carboxylate CAS Name: 1-[4-(phenylmethyl)-1-piperazin-4-iumyl]-3-isoquinolinecarboxylic acid methyl ester IUPAC Name: methyl 1-(4-benzylpiperazin-4-ium-1-yl)isoquinoline-3-carboxylate Traditional Name: 1-(4-benzylpiperazin-4-ium-1-yl)isoquinoline-3-carboxylic acid methyl ester Formula: C22H24N3O2+ MolecularWeight: 362.44486

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC2=CC=CC=C2C(=N1)N3CC[NH+](CC3)CC4=CC=CC=C4

Isomeric SMILES

COC(=O)C1=CC2=CC=CC=C2C(=N1)N3CC[NH+](CC3)CC4=CC=CC=C4

InChI

InChI=1S/C22H23N3O2/c1-27-22(26)20-15-18-9-5-6-10-19(18)21(23-20)25-13-11-24(12-14-25)16-17-7-3-2-4-8-17/h2-10,15H,11-14,16H2,1H3/p+1