[2-(methylamino)-5-nitro-phenyl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-yl]methanone

Systemtic Name: [2-(methylamino)-5-nitro-phenyl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-yl]methanone Openeye Name: [4-[(4-isopropylphenyl)methyl]piperazin-4-ium-1-yl]-[2-(methylamino)-5-nitro-phenyl]methanone CAS Name: [2-(methylamino)-5-nitrophenyl]-[4-[(4-propan-2-ylphenyl)methyl]-1-piperazin-4-iumyl]methanone IUPAC Name: [2-(methylamino)-5-nitrophenyl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-yl]methanone Traditional Name: [4-(4-isopropylbenzyl)piperazin-4-ium-1-yl]-[2-(methylamino)-5-nitro-phenyl]methanone Formula: C22H29N4O3+ MolecularWeight: 397.49066

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=CC=C(C=C1)C[NH+]2CCN(CC2)C(=O)C3=C(C=CC(=C3)[N+](=O)[O-])NC

Isomeric SMILES

CC(C)C1=CC=C(C=C1)C[NH+]2CCN(CC2)C(=O)C3=C(C=CC(=C3)[N+](=O)[O-])NC

InChI

InChI=1S/C22H28N4O3/c1-16(2)18-6-4-17(5-7-18)15-24-10-12-25(13-11-24)22(27)20-14-19(26(28)29)8-9-21(20)23-3/h4-9,14,16,23H,10-13,15H2,1-3H3/p+1