1-(4-methoxy-2-nitro-phenyl)-3-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]urea

Systemtic Name: 1-(4-methoxy-2-nitro-phenyl)-3-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]urea Openeye Name: 1-(4-methoxy-2-nitro-phenyl)-3-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]urea CAS Name: 1-(4-methoxy-2-nitrophenyl)-3-[[4-(1-piperidin-1-iumylmethyl)phenyl]methyl]urea IUPAC Name: 1-(4-methoxy-2-nitrophenyl)-3-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]urea Traditional Name: 1-(4-methoxy-2-nitro-phenyl)-3-[4-(piperidin-1-ium-1-ylmethyl)benzyl]urea Formula: C21H27N4O4+ MolecularWeight: 399.46348

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=C(C=C1)NC(=O)NCC2=CC=C(C=C2)C[NH+]3CCCCC3)[N+](=O)[O-]

Isomeric SMILES

COC1=CC(=C(C=C1)NC(=O)NCC2=CC=C(C=C2)C[NH+]3CCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C21H26N4O4/c1-29-18-9-10-19(20(13-18)25(27)28)23-21(26)22-14-16-5-7-17(8-6-16)15-24-11-3-2-4-12-24/h5-10,13H,2-4,11-12,14-15H2,1H3,(H2,22,23,26)/p+1