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

Systemtic Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-phenethyl-piperazin-4-ium Openeye Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-phenethyl-piperazin-4-ium CAS Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-phenethylpiperazin-4-ium IUPAC Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-phenethylpiperazin-4-ium Traditional Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-phenethyl-piperazin-4-ium Formula: C21H27N2O4S+ MolecularWeight: 403.51508

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C=C(C=C2)S(=O)(=O)N3CC[NH+](CC3)CCC4=CC=CC=C4)OC1

Isomeric SMILES

C1COC2=C(C=C(C=C2)S(=O)(=O)N3CC[NH+](CC3)CCC4=CC=CC=C4)OC1

InChI

InChI=1S/C21H26N2O4S/c24-28(25,19-7-8-20-21(17-19)27-16-4-15-26-20)23-13-11-22(12-14-23)10-9-18-5-2-1-3-6-18/h1-3,5-8,17H,4,9-16H2/p+1