6-nitro-4-[2-oxidanylidene-2-[4-(phenylmethyl)piperazin-4-ium-1-yl]ethyl]-1,4-benzoxazin-3-one

Systemtic Name: 6-nitro-4-[2-oxidanylidene-2-[4-(phenylmethyl)piperazin-4-ium-1-yl]ethyl]-1,4-benzoxazin-3-one Openeye Name: 4-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxo-ethyl]-6-nitro-1,4-benzoxazin-3-one CAS Name: 6-nitro-4-[2-oxo-2-[4-(phenylmethyl)-1-piperazin-4-iumyl]ethyl]-1,4-benzoxazin-3-one IUPAC Name: 4-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-6-nitro-1,4-benzoxazin-3-one Traditional Name: 4-[2-(4-benzylpiperazin-4-ium-1-yl)-2-keto-ethyl]-6-nitro-1,4-benzoxazin-3-one Formula: C21H23N4O5+ MolecularWeight: 411.43112

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=CC=C2)C(=O)CN3C(=O)COC4=C3C=C(C=C4)[N+](=O)[O-]

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=CC=C2)C(=O)CN3C(=O)COC4=C3C=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C21H22N4O5/c26-20(23-10-8-22(9-11-23)13-16-4-2-1-3-5-16)14-24-18-12-17(25(28)29)6-7-19(18)30-15-21(24)27/h1-7,12H,8-11,13-15H2/p+1