(2S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-methyl-2-phenyl-piperazin-4-ium

Systemtic Name: (2S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-methyl-2-phenyl-piperazin-4-ium Openeye Name: (2S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-methyl-2-phenyl-piperazin-4-ium CAS Name: (2S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-methyl-2-phenylpiperazin-4-ium IUPAC Name: (2S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-methyl-2-phenylpiperazin-4-ium Traditional Name: (2S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-methyl-2-phenyl-piperazin-4-ium Formula: C20H25N2O4S+ MolecularWeight: 389.4885

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(C(C1)C2=CC=CC=C2)S(=O)(=O)C3=CC4=C(C=C3)OCCCO4

Isomeric SMILES

C[NH+]1CCN([C@H](C1)C2=CC=CC=C2)S(=O)(=O)C3=CC4=C(C=C3)OCCCO4

InChI

InChI=1S/C20H24N2O4S/c1-21-10-11-22(18(15-21)16-6-3-2-4-7-16)27(23,24)17-8-9-19-20(14-17)26-13-5-12-25-19/h2-4,6-9,14,18H,5,10-13,15H2,1H3/p+1/t18-/m1/s1