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

Systemtic Name: 4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]butanenitrile Openeye Name: 4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]butanenitrile CAS Name: 4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-piperazin-1-iumyl]butanenitrile IUPAC Name: 4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]butanenitrile Traditional Name: 4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]butyronitrile Formula: C17H24N3O4S+ MolecularWeight: 366.45516

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C=C(C=C2)S(=O)(=O)N3CC[NH+](CC3)CCCC#N)OC1

Isomeric SMILES

C1COC2=C(C=C(C=C2)S(=O)(=O)N3CC[NH+](CC3)CCCC#N)OC1

InChI

InChI=1S/C17H23N3O4S/c18-6-1-2-7-19-8-10-20(11-9-19)25(21,22)15-4-5-16-17(14-15)24-13-3-12-23-16/h4-5,14H,1-3,7-13H2/p+1