methyl 2-[(3,4-dimethoxyphenyl)methylamino]-1-methyl-pyrimidin-1-ium-5-carboxylate sulfate

Systemtic Name: methyl 2-[(3,4-dimethoxyphenyl)methylamino]-1-methyl-pyrimidin-1-ium-5-carboxylate sulfate Openeye Name: methyl 2-[(3,4-dimethoxyphenyl)methylamino]-1-methyl-pyrimidin-1-ium-5-carboxylate sulfate CAS Name: 2-[(3,4-dimethoxyphenyl)methylamino]-1-methyl-5-pyrimidin-1-iumcarboxylic acid methyl ester sulfate IUPAC Name: methyl 2-[(3,4-dimethoxyphenyl)methylamino]-1-methylpyrimidin-1-ium-5-carboxylate sulfate Traditional Name: 1-methyl-2-(veratrylamino)pyrimidin-1-ium-5-carboxylic acid methyl ester sulfate Formula: C16H20N3O8S- MolecularWeight: 414.4103

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=CC(=CN=C1NCC2=CC(=C(C=C2)OC)OC)C(=O)OC.[O-]S(=O)(=O)[O-]

Isomeric SMILES

C[N+]1=CC(=CN=C1NCC2=CC(=C(C=C2)OC)OC)C(=O)OC.[O-]S(=O)(=O)[O-]

InChI

InChI=1S/C16H19N3O4.H2O4S/c1-19-10-12(15(20)23-4)9-18-16(19)17-8-11-5-6-13(21-2)14(7-11)22-3;1-5(2,3)4/h5-7,9-10H,8H2,1-4H3;(H2,1,2,3,4)/p-1