1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-[4-(2-oxidanylidene-2-pyrrolidin-1-yl-ethyl)piperazin-4-ium-1-yl]butane-1,4-dione

Systemtic Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-[4-(2-oxidanylidene-2-pyrrolidin-1-yl-ethyl)piperazin-4-ium-1-yl]butane-1,4-dione Openeye Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-[4-(2-oxo-2-pyrrolidin-1-yl-ethyl)piperazin-4-ium-1-yl]butane-1,4-dione CAS Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-[4-[2-oxo-2-(1-pyrrolidinyl)ethyl]-1-piperazin-4-iumyl]butane-1,4-dione IUPAC Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]butane-1,4-dione Traditional Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-[4-(2-keto-2-pyrrolidino-ethyl)piperazin-4-ium-1-yl]butane-1,4-dione Formula: C23H32N3O5+ MolecularWeight: 430.51728

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C1)C(=O)C[NH+]2CCN(CC2)C(=O)CCC(=O)C3=CC4=C(C=C3)OCCCO4

Isomeric SMILES

C1CCN(C1)C(=O)C[NH+]2CCN(CC2)C(=O)CCC(=O)C3=CC4=C(C=C3)OCCCO4

InChI

InChI=1S/C23H31N3O5/c27-19(18-4-6-20-21(16-18)31-15-3-14-30-20)5-7-22(28)26-12-10-24(11-13-26)17-23(29)25-8-1-2-9-25/h4,6,16H,1-3,5,7-15,17H2/p+1