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

Systemtic Name: ethyl 4-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]ethanoyl]piperazine-1-carboxylate Openeye Name: ethyl 4-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]acetyl]piperazine-1-carboxylate CAS Name: 4-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-piperazin-1-iumyl]-1-oxoethyl]-1-piperazinecarboxylic acid ethyl ester IUPAC Name: ethyl 4-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]acetyl]piperazine-1-carboxylate Traditional Name: 4-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]acetyl]piperazine-1-carboxylic acid ethyl ester Formula: C22H33N4O7S+ MolecularWeight: 497.58502

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CCN(CC1)C(=O)C[NH+]2CCN(CC2)S(=O)(=O)C3=CC4=C(C=C3)OCCCO4

Isomeric SMILES

CCOC(=O)N1CCN(CC1)C(=O)C[NH+]2CCN(CC2)S(=O)(=O)C3=CC4=C(C=C3)OCCCO4

InChI

InChI=1S/C22H32N4O7S/c1-2-31-22(28)25-10-8-24(9-11-25)21(27)17-23-6-12-26(13-7-23)34(29,30)18-4-5-19-20(16-18)33-15-3-14-32-19/h4-5,16H,2-3,6-15,17H2,1H3/p+1