(2S)-2-[2-[4-(2,6-dimethylphenyl)piperazin-1-ium-1-yl]ethyl]-7-nitro-4H-1,4-benzoxazin-3-one

Systemtic Name: (2S)-2-[2-[4-(2,6-dimethylphenyl)piperazin-1-ium-1-yl]ethyl]-7-nitro-4H-1,4-benzoxazin-3-one Openeye Name: (2S)-2-[2-[4-(2,6-dimethylphenyl)piperazin-1-ium-1-yl]ethyl]-7-nitro-4H-1,4-benzoxazin-3-one CAS Name: (2S)-2-[2-[4-(2,6-dimethylphenyl)-1-piperazin-1-iumyl]ethyl]-7-nitro-4H-1,4-benzoxazin-3-one IUPAC Name: (2S)-2-[2-[4-(2,6-dimethylphenyl)piperazin-1-ium-1-yl]ethyl]-7-nitro-4H-1,4-benzoxazin-3-one Traditional Name: (2S)-2-[2-[4-(2,6-dimethylphenyl)piperazin-1-ium-1-yl]ethyl]-7-nitro-4H-1,4-benzoxazin-3-one Formula: C22H27N4O4+ MolecularWeight: 411.47418

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC=C1)C)N2CC[NH+](CC2)CCC3C(=O)NC4=C(O3)C=C(C=C4)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C(=CC=C1)C)N2CC[NH+](CC2)CC[C@H]3C(=O)NC4=C(O3)C=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C22H26N4O4/c1-15-4-3-5-16(2)21(15)25-12-10-24(11-13-25)9-8-19-22(27)23-18-7-6-17(26(28)29)14-20(18)30-19/h3-7,14,19H,8-13H2,1-2H3,(H,23,27)/p+1/t19-/m0/s1