2-[(2S)-1-butyl-5-(methoxymethyl)-7-methyl-4-oxidanylidene-2,3-dihydropyrido[2,3-d]pyrimidin-8-ium-2-yl]benzoate

Systemtic Name: 2-[(2S)-1-butyl-5-(methoxymethyl)-7-methyl-4-oxidanylidene-2,3-dihydropyrido[2,3-d]pyrimidin-8-ium-2-yl]benzoate Openeye Name: 2-[(2S)-1-butyl-5-(methoxymethyl)-7-methyl-4-oxo-2,3-dihydropyrido[2,3-d]pyrimidin-8-ium-2-yl]benzoate CAS Name: 2-[(2S)-1-butyl-5-(methoxymethyl)-7-methyl-4-oxo-2,3-dihydropyrido[2,3-d]pyrimidin-8-ium-2-yl]benzoate IUPAC Name: 2-[(2S)-1-butyl-5-(methoxymethyl)-7-methyl-4-oxo-2,3-dihydropyrido[2,3-d]pyrimidin-8-ium-2-yl]benzoate Traditional Name: 2-[(2S)-1-butyl-4-keto-5-(methoxymethyl)-7-methyl-2,3-dihydropyrido[2,3-d]pyrimidin-8-ium-2-yl]benzoate Formula: C21H25N3O4 MolecularWeight: 383.4409

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(NC(=O)C2=C1[NH+]=C(C=C2COC)C)C3=CC=CC=C3C(=O)[O-]

Isomeric SMILES

CCCCN1[C@H](NC(=O)C2=C1[NH+]=C(C=C2COC)C)C3=CC=CC=C3C(=O)[O-]

InChI

InChI=1S/C21H25N3O4/c1-4-5-10-24-18(15-8-6-7-9-16(15)21(26)27)23-20(25)17-14(12-28-3)11-13(2)22-19(17)24/h6-9,11,18H,4-5,10,12H2,1-3H3,(H,23,25)(H,26,27)/t18-/m0/s1