3-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]ethyl]-1,3-benzoxazol-2-one

Systemtic Name: 3-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]ethyl]-1,3-benzoxazol-2-one Openeye Name: 3-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]ethyl]-1,3-benzoxazol-2-one CAS Name: 3-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-piperazin-1-iumyl]ethyl]-1,3-benzoxazol-2-one IUPAC Name: 3-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]ethyl]-1,3-benzoxazol-2-one Traditional Name: 3-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]ethyl]-1,3-benzoxazol-2-one Formula: C22H26N3O6S+ MolecularWeight: 460.52334

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C=C(C=C2)S(=O)(=O)N3CC[NH+](CC3)CCN4C5=CC=CC=C5OC4=O)OC1

Isomeric SMILES

C1COC2=C(C=C(C=C2)S(=O)(=O)N3CC[NH+](CC3)CCN4C5=CC=CC=C5OC4=O)OC1

InChI

InChI=1S/C22H25N3O6S/c26-22-25(18-4-1-2-5-19(18)31-22)13-10-23-8-11-24(12-9-23)32(27,28)17-6-7-20-21(16-17)30-15-3-14-29-20/h1-2,4-7,16H,3,8-15H2/p+1