[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-[4-(phenylmethyl)piperazin-4-ium-1-yl]methanone

Systemtic Name: [3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-[4-(phenylmethyl)piperazin-4-ium-1-yl]methanone Openeye Name: (4-benzylpiperazin-4-ium-1-yl)-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methanone CAS Name: [3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-[4-(phenylmethyl)-1-piperazin-4-iumyl]methanone IUPAC Name: (4-benzylpiperazin-4-ium-1-yl)-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methanone Traditional Name: (4-benzylpiperazin-4-ium-1-yl)-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methanone Formula: C27H30N3O3S+ MolecularWeight: 476.6104

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC2=CC=CC=C21)S(=O)(=O)C3=CC=CC(=C3)C(=O)N4CC[NH+](CC4)CC5=CC=CC=C5

Isomeric SMILES

C1CN(CC2=CC=CC=C21)S(=O)(=O)C3=CC=CC(=C3)C(=O)N4CC[NH+](CC4)CC5=CC=CC=C5

InChI

InChI=1S/C27H29N3O3S/c31-27(29-17-15-28(16-18-29)20-22-7-2-1-3-8-22)24-11-6-12-26(19-24)34(32,33)30-14-13-23-9-4-5-10-25(23)21-30/h1-12,19H,13-18,20-21H2/p+1