ethyl 4-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxidanylidene-ethyl]piperazin-4-ium-1-carboxylate

Systemtic Name: ethyl 4-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxidanylidene-ethyl]piperazin-4-ium-1-carboxylate Openeye Name: ethyl 4-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(2-thienylmethyl)amino]-2-oxo-ethyl]piperazin-4-ium-1-carboxylate CAS Name: 4-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-1-piperazin-4-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(2-thenyl)amino]-2-keto-ethyl]piperazin-4-ium-1-carboxylic acid ethyl ester Formula: C22H28N3O5S+ MolecularWeight: 446.53982

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CC[NH+](CC1)CC(=O)N(CC2=CC=CS2)C3=CC4=C(C=C3)OCCO4

Isomeric SMILES

CCOC(=O)N1CC[NH+](CC1)CC(=O)N(CC2=CC=CS2)C3=CC4=C(C=C3)OCCO4

InChI

InChI=1S/C22H27N3O5S/c1-2-28-22(27)24-9-7-23(8-10-24)16-21(26)25(15-18-4-3-13-31-18)17-5-6-19-20(14-17)30-12-11-29-19/h3-6,13-14H,2,7-12,15-16H2,1H3/p+1