2-chloranyl-N-[2-[1-[(3-methoxy-4-oxidanyl-phenyl)methyl]piperidin-1-ium-4-yl]pyrazol-3-yl]benzamide

Systemtic Name: 2-chloranyl-N-[2-[1-[(3-methoxy-4-oxidanyl-phenyl)methyl]piperidin-1-ium-4-yl]pyrazol-3-yl]benzamide Openeye Name: 2-chloro-N-[2-[1-[(4-hydroxy-3-methoxy-phenyl)methyl]piperidin-1-ium-4-yl]pyrazol-3-yl]benzamide CAS Name: 2-chloro-N-[2-[1-[(4-hydroxy-3-methoxyphenyl)methyl]-4-piperidin-1-iumyl]-3-pyrazolyl]benzamide IUPAC Name: 2-chloro-N-[2-[1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-1-ium-4-yl]pyrazol-3-yl]benzamide Traditional Name: 2-chloro-N-[2-(1-vanillylpiperidin-1-ium-4-yl)pyrazol-3-yl]benzamide Formula: C23H26ClN4O3+ MolecularWeight: 441.93054

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)C[NH+]2CCC(CC2)N3C(=CC=N3)NC(=O)C4=CC=CC=C4Cl)O

Isomeric SMILES

COC1=C(C=CC(=C1)C[NH+]2CCC(CC2)N3C(=CC=N3)NC(=O)C4=CC=CC=C4Cl)O

InChI

InChI=1S/C23H25ClN4O3/c1-31-21-14-16(6-7-20(21)29)15-27-12-9-17(10-13-27)28-22(8-11-25-28)26-23(30)18-4-2-3-5-19(18)24/h2-8,11,14,17,29H,9-10,12-13,15H2,1H3,(H,26,30)/p+1