(2S)-7-nitro-2-[2-[4-(phenylmethyl)piperazin-4-ium-1-yl]ethyl]-4H-1,4-benzoxazin-3-one

Systemtic Name: (2S)-7-nitro-2-[2-[4-(phenylmethyl)piperazin-4-ium-1-yl]ethyl]-4H-1,4-benzoxazin-3-one Openeye Name: (2S)-2-[2-(4-benzylpiperazin-4-ium-1-yl)ethyl]-7-nitro-4H-1,4-benzoxazin-3-one CAS Name: (2S)-7-nitro-2-[2-[4-(phenylmethyl)-1-piperazin-4-iumyl]ethyl]-4H-1,4-benzoxazin-3-one IUPAC Name: (2S)-2-[2-(4-benzylpiperazin-4-ium-1-yl)ethyl]-7-nitro-4H-1,4-benzoxazin-3-one Traditional Name: (2S)-2-[2-(4-benzylpiperazin-4-ium-1-yl)ethyl]-7-nitro-4H-1,4-benzoxazin-3-one Formula: C21H25N4O4+ MolecularWeight: 397.4476

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=CC=C2)CCC3C(=O)NC4=C(O3)C=C(C=C4)[N+](=O)[O-]

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=CC=C2)CC[C@H]3C(=O)NC4=C(O3)C=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C21H24N4O4/c26-21-19(29-20-14-17(25(27)28)6-7-18(20)22-21)8-9-23-10-12-24(13-11-23)15-16-4-2-1-3-5-16/h1-7,14,19H,8-13,15H2,(H,22,26)/p+1/t19-/m0/s1