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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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