[3-(azepan-1-ylsulfonyl)phenyl]-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]methanone

Systemtic Name: [3-(azepan-1-ylsulfonyl)phenyl]-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]methanone Openeye Name: [3-(azepan-1-ylsulfonyl)phenyl]-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]methanone CAS Name: [3-(1-azepanylsulfonyl)phenyl]-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]methanone IUPAC Name: [3-(azepan-1-ylsulfonyl)phenyl]-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]methanone Traditional Name: [3-(azepan-1-ylsulfonyl)phenyl]-(4-piperonylpiperazin-4-ium-1-yl)methanone Formula: C25H32N3O5S+ MolecularWeight: 486.60368

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)S(=O)(=O)C2=CC=CC(=C2)C(=O)N3CC[NH+](CC3)CC4=CC5=C(C=C4)OCO5

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)C2=CC=CC(=C2)C(=O)N3CC[NH+](CC3)CC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C25H31N3O5S/c29-25(21-6-5-7-22(17-21)34(30,31)28-10-3-1-2-4-11-28)27-14-12-26(13-15-27)18-20-8-9-23-24(16-20)33-19-32-23/h5-9,16-17H,1-4,10-15,18-19H2/p+1