methyl 5-nitro-2-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-4-ium-1-yl]benzoate

Systemtic Name: methyl 5-nitro-2-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-4-ium-1-yl]benzoate Openeye Name: methyl 5-nitro-2-[4-[(2-phenylthiazol-4-yl)methyl]piperazin-4-ium-1-yl]benzoate CAS Name: 5-nitro-2-[4-[(2-phenyl-4-thiazolyl)methyl]-1-piperazin-4-iumyl]benzoic acid methyl ester IUPAC Name: methyl 5-nitro-2-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-4-ium-1-yl]benzoate Traditional Name: 5-nitro-2-[4-[(2-phenylthiazol-4-yl)methyl]piperazin-4-ium-1-yl]benzoic acid methyl ester Formula: C22H23N4O4S+ MolecularWeight: 439.50742

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])N2CC[NH+](CC2)CC3=CSC(=N3)C4=CC=CC=C4

Isomeric SMILES

COC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])N2CC[NH+](CC2)CC3=CSC(=N3)C4=CC=CC=C4

InChI

InChI=1S/C22H22N4O4S/c1-30-22(27)19-13-18(26(28)29)7-8-20(19)25-11-9-24(10-12-25)14-17-15-31-21(23-17)16-5-3-2-4-6-16/h2-8,13,15H,9-12,14H2,1H3/p+1