methyl 3-oxidanyl-4-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]naphthalene-2-carboxylate

Systemtic Name: methyl 3-oxidanyl-4-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]naphthalene-2-carboxylate Openeye Name: methyl 3-hydroxy-4-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]naphthalene-2-carboxylate CAS Name: 3-hydroxy-4-[[4-(2-pyridin-1-iumyl)-1-piperazin-1-iumyl]methyl]-2-naphthalenecarboxylic acid methyl ester IUPAC Name: methyl 3-hydroxy-4-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]naphthalene-2-carboxylate Traditional Name: 3-hydroxy-4-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]naphthalene-2-carboxylic acid methyl ester Formula: C22H25N3O3+2 MolecularWeight: 379.4522

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC2=CC=CC=C2C(=C1O)C[NH+]3CCN(CC3)C4=CC=CC=[NH+]4

Isomeric SMILES

COC(=O)C1=CC2=CC=CC=C2C(=C1O)C[NH+]3CCN(CC3)C4=CC=CC=[NH+]4

InChI

InChI=1S/C22H23N3O3/c1-28-22(27)18-14-16-6-2-3-7-17(16)19(21(18)26)15-24-10-12-25(13-11-24)20-8-4-5-9-23-20/h2-9,14,26H,10-13,15H2,1H3/p+2