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

Systemtic Name: ethyl N-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]ethanoyl]carbamate Openeye Name: ethyl N-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]acetyl]carbamate CAS Name: N-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-piperazin-1-iumyl]-1-oxoethyl]carbamic acid ethyl ester IUPAC Name: ethyl N-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]acetyl]carbamate Traditional Name: N-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]acetyl]carbamic acid ethyl ester Formula: C18H26N3O7S+ MolecularWeight: 428.47994

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H25N3O7S/c1-2-26-18(23)19-17(22)13-20-6-8-21(9-7-20)29(24,25)14-4-5-15-16(12-14)28-11-3-10-27-15/h4-5,12H,2-3,6-11,13H2,1H3,(H,19,22,23)/p+1