1-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ium-1-yl-ethyl]-3-(4-nitrophenyl)thiourea

Systemtic Name: 1-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ium-1-yl-ethyl]-3-(4-nitrophenyl)thiourea Openeye Name: 1-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ium-1-yl-ethyl]-3-(4-nitrophenyl)thiourea CAS Name: 1-[(2R)-2-(4-methoxyphenyl)-2-(1-piperidin-1-iumyl)ethyl]-3-(4-nitrophenyl)thiourea IUPAC Name: 1-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ium-1-ylethyl]-3-(4-nitrophenyl)thiourea Traditional Name: 1-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ium-1-yl-ethyl]-3-(4-nitrophenyl)thiourea Formula: C21H27N4O3S+ MolecularWeight: 415.52908

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)C(CNC(=S)NC2=CC=C(C=C2)[N+](=O)[O-])[NH+]3CCCCC3

Isomeric SMILES

COC1=CC=C(C=C1)[C@H](CNC(=S)NC2=CC=C(C=C2)[N+](=O)[O-])[NH+]3CCCCC3

InChI

InChI=1S/C21H26N4O3S/c1-28-19-11-5-16(6-12-19)20(24-13-3-2-4-14-24)15-22-21(29)23-17-7-9-18(10-8-17)25(26)27/h5-12,20H,2-4,13-15H2,1H3,(H2,22,23,29)/p+1/t20-/m0/s1