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

Systemtic Name: [3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]methanone Openeye Name: [3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]methanone CAS Name: [3-(1-azepanylsulfonyl)-4-methylphenyl]-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]methanone IUPAC Name: [3-(azepan-1-ylsulfonyl)-4-methylphenyl]-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]methanone Traditional Name: [3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]-(4-piperonylpiperazin-4-ium-1-yl)methanone Formula: C26H34N3O5S+ MolecularWeight: 500.63026

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4)S(=O)(=O)N5CCCCCC5

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4)S(=O)(=O)N5CCCCCC5

InChI

InChI=1S/C26H33N3O5S/c1-20-6-8-22(17-25(20)35(31,32)29-10-4-2-3-5-11-29)26(30)28-14-12-27(13-15-28)18-21-7-9-23-24(16-21)34-19-33-23/h6-9,16-17H,2-5,10-15,18-19H2,1H3/p+1