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

Systemtic Name: tert-butyl 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]ethanoate Openeye Name: tert-butyl 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]acetate CAS Name: 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-piperazin-1-iumyl]acetic acid tert-butyl ester IUPAC Name: tert-butyl 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]acetate Traditional Name: 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]acetic acid tert-butyl ester Formula: C19H29N2O6S+ MolecularWeight: 413.50836

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)C[NH+]1CCN(CC1)S(=O)(=O)C2=CC3=C(C=C2)OCCCO3

Isomeric SMILES

CC(C)(C)OC(=O)C[NH+]1CCN(CC1)S(=O)(=O)C2=CC3=C(C=C2)OCCCO3

InChI

InChI=1S/C19H28N2O6S/c1-19(2,3)27-18(22)14-20-7-9-21(10-8-20)28(23,24)15-5-6-16-17(13-15)26-12-4-11-25-16/h5-6,13H,4,7-12,14H2,1-3H3/p+1