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

Systemtic Name: 1-(1-benzothiophen-3-ylmethyl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium Openeye Name: 1-(benzothiophen-3-ylmethyl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium CAS Name: 1-(1-benzothiophen-3-ylmethyl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium IUPAC Name: 1-(1-benzothiophen-3-ylmethyl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium Traditional Name: 1-(benzothiophen-3-ylmethyl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium Formula: C22H25N2O4S2+ MolecularWeight: 445.5749

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C=C(C=C2)S(=O)(=O)N3CC[NH+](CC3)CC4=CSC5=CC=CC=C54)OC1

Isomeric SMILES

C1COC2=C(C=C(C=C2)S(=O)(=O)N3CC[NH+](CC3)CC4=CSC5=CC=CC=C54)OC1

InChI

InChI=1S/C22H24N2O4S2/c25-30(26,18-6-7-20-21(14-18)28-13-3-12-27-20)24-10-8-23(9-11-24)15-17-16-29-22-5-2-1-4-19(17)22/h1-2,4-7,14,16H,3,8-13,15H2/p+1