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

Systemtic Name: methyl 3-oxidanyl-4-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]naphthalene-2-carboxylate Openeye Name: methyl 3-hydroxy-4-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]naphthalene-2-carboxylate CAS Name: 3-hydroxy-4-[[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]methyl]-2-naphthalenecarboxylic acid methyl ester IUPAC Name: methyl 3-hydroxy-4-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]naphthalene-2-carboxylate Traditional Name: 3-hydroxy-4-[[4-(2-pyrimidyl)piperazin-1-ium-1-yl]methyl]naphthalene-2-carboxylic acid methyl ester Formula: C21H23N4O3+ MolecularWeight: 379.43232

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC2=CC=CC=C2C(=C1O)C[NH+]3CCN(CC3)C4=NC=CC=N4

Isomeric SMILES

COC(=O)C1=CC2=CC=CC=C2C(=C1O)C[NH+]3CCN(CC3)C4=NC=CC=N4

InChI

InChI=1S/C21H22N4O3/c1-28-20(27)17-13-15-5-2-3-6-16(15)18(19(17)26)14-24-9-11-25(12-10-24)21-22-7-4-8-23-21/h2-8,13,26H,9-12,14H2,1H3/p+1