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

Systemtic Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-(3-phenylpropyl)piperazin-4-ium Openeye Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-(3-phenylpropyl)piperazin-4-ium CAS Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-(3-phenylpropyl)piperazin-4-ium IUPAC Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-(3-phenylpropyl)piperazin-4-ium Traditional Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-(3-phenylpropyl)piperazin-4-ium Formula: C22H29N2O4S+ MolecularWeight: 417.54166

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C=C(C=C2)S(=O)(=O)N3CC[NH+](CC3)CCCC4=CC=CC=C4)OC1

Isomeric SMILES

C1COC2=C(C=C(C=C2)S(=O)(=O)N3CC[NH+](CC3)CCCC4=CC=CC=C4)OC1

InChI

InChI=1S/C22H28N2O4S/c25-29(26,20-9-10-21-22(18-20)28-17-5-16-27-21)24-14-12-23(13-15-24)11-4-8-19-6-2-1-3-7-19/h1-3,6-7,9-10,18H,4-5,8,11-17H2/p+1