ethyl 6-[4-[(4,5-dimethyl-2-oxidanyl-phenyl)methyl]piperazin-4-ium-1-yl]pyridine-3-carboxylate

Systemtic Name: ethyl 6-[4-[(4,5-dimethyl-2-oxidanyl-phenyl)methyl]piperazin-4-ium-1-yl]pyridine-3-carboxylate Openeye Name: ethyl 6-[4-[(2-hydroxy-4,5-dimethyl-phenyl)methyl]piperazin-4-ium-1-yl]pyridine-3-carboxylate CAS Name: 6-[4-[(2-hydroxy-4,5-dimethylphenyl)methyl]-1-piperazin-4-iumyl]-3-pyridinecarboxylic acid ethyl ester IUPAC Name: ethyl 6-[4-[(2-hydroxy-4,5-dimethylphenyl)methyl]piperazin-4-ium-1-yl]pyridine-3-carboxylate Traditional Name: 6-[4-(2-hydroxy-4,5-dimethyl-benzyl)piperazin-4-ium-1-yl]nicotinic acid ethyl ester Formula: C21H28N3O3+ MolecularWeight: 370.46532

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CN=C(C=C1)N2CC[NH+](CC2)CC3=C(C=C(C(=C3)C)C)O

Isomeric SMILES

CCOC(=O)C1=CN=C(C=C1)N2CC[NH+](CC2)CC3=C(C=C(C(=C3)C)C)O

InChI

InChI=1S/C21H27N3O3/c1-4-27-21(26)17-5-6-20(22-13-17)24-9-7-23(8-10-24)14-18-11-15(2)16(3)12-19(18)25/h5-6,11-13,25H,4,7-10,14H2,1-3H3/p+1