pyridine-3-carboxylate; 4-pyrrolidin-1-ium-1-yl-1-(2,4,6-trimethoxyphenyl)butan-1-one

Systemtic Name: pyridine-3-carboxylate; 4-pyrrolidin-1-ium-1-yl-1-(2,4,6-trimethoxyphenyl)butan-1-one Openeye Name: pyridine-3-carboxylate; 4-pyrrolidin-1-ium-1-yl-1-(2,4,6-trimethoxyphenyl)butan-1-one CAS Name: 3-pyridinecarboxylate; 4-(1-pyrrolidin-1-iumyl)-1-(2,4,6-trimethoxyphenyl)-1-butanone IUPAC Name: pyridine-3-carboxylate; 4-pyrrolidin-1-ium-1-yl-1-(2,4,6-trimethoxyphenyl)butan-1-one Traditional Name: nicotinate; 4-pyrrolidin-1-ium-1-yl-1-(2,4,6-trimethoxyphenyl)butan-1-one Formula: C23H30N2O6 MolecularWeight: 430.4941

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=C(C(=C1)OC)C(=O)CCC[NH+]2CCCC2)OC.C1=CC(=CN=C1)C(=O)[O-]

Isomeric SMILES

COC1=CC(=C(C(=C1)OC)C(=O)CCC[NH+]2CCCC2)OC.C1=CC(=CN=C1)C(=O)[O-]

InChI

InChI=1S/C17H25NO4.C6H5NO2/c1-20-13-11-15(21-2)17(16(12-13)22-3)14(19)7-6-10-18-8-4-5-9-18;8-6(9)5-2-1-3-7-4-5/h11-12H,4-10H2,1-3H3;1-4H,(H,8,9)