(4-methoxy-3-pyrrolidin-1-ylsulfonyl-phenyl)-[4-(phenylmethyl)piperazin-4-ium-1-yl]methanone

Systemtic Name: (4-methoxy-3-pyrrolidin-1-ylsulfonyl-phenyl)-[4-(phenylmethyl)piperazin-4-ium-1-yl]methanone Openeye Name: (4-benzylpiperazin-4-ium-1-yl)-(4-methoxy-3-pyrrolidin-1-ylsulfonyl-phenyl)methanone CAS Name: [4-methoxy-3-(1-pyrrolidinylsulfonyl)phenyl]-[4-(phenylmethyl)-1-piperazin-4-iumyl]methanone IUPAC Name: (4-benzylpiperazin-4-ium-1-yl)-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)methanone Traditional Name: (4-benzylpiperazin-4-ium-1-yl)-(4-methoxy-3-pyrrolidinosulfonyl-phenyl)methanone Formula: C23H30N3O4S+ MolecularWeight: 444.567

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C(=O)N2CC[NH+](CC2)CC3=CC=CC=C3)S(=O)(=O)N4CCCC4

Isomeric SMILES

COC1=C(C=C(C=C1)C(=O)N2CC[NH+](CC2)CC3=CC=CC=C3)S(=O)(=O)N4CCCC4

InChI

InChI=1S/C23H29N3O4S/c1-30-21-10-9-20(17-22(21)31(28,29)26-11-5-6-12-26)23(27)25-15-13-24(14-16-25)18-19-7-3-2-4-8-19/h2-4,7-10,17H,5-6,11-16,18H2,1H3/p+1