ethyl 2-[6-methyl-2-[4-(1,4-oxazepan-4-ium-4-ylmethyl)phenyl]-4-oxidanylidene-1H-pyrimidin-5-yl]ethanoate

Systemtic Name: ethyl 2-[6-methyl-2-[4-(1,4-oxazepan-4-ium-4-ylmethyl)phenyl]-4-oxidanylidene-1H-pyrimidin-5-yl]ethanoate Openeye Name: ethyl 2-[6-methyl-2-[4-(1,4-oxazepan-4-ium-4-ylmethyl)phenyl]-4-oxo-1H-pyrimidin-5-yl]acetate CAS Name: 2-[6-methyl-2-[4-(1,4-oxazepan-4-ium-4-ylmethyl)phenyl]-4-oxo-1H-pyrimidin-5-yl]acetic acid ethyl ester IUPAC Name: ethyl 2-[6-methyl-2-[4-(1,4-oxazepan-4-ium-4-ylmethyl)phenyl]-4-oxo-1H-pyrimidin-5-yl]acetate Traditional Name: 2-[4-keto-6-methyl-2-[4-(1,4-oxazepan-4-ium-4-ylmethyl)phenyl]-1H-pyrimidin-5-yl]acetic acid ethyl ester Formula: C21H28N3O4+ MolecularWeight: 386.46472

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CC1=C(NC(=NC1=O)C2=CC=C(C=C2)C[NH+]3CCCOCC3)C

Isomeric SMILES

CCOC(=O)CC1=C(NC(=NC1=O)C2=CC=C(C=C2)C[NH+]3CCCOCC3)C

InChI

InChI=1S/C21H27N3O4/c1-3-28-19(25)13-18-15(2)22-20(23-21(18)26)17-7-5-16(6-8-17)14-24-9-4-11-27-12-10-24/h5-8H,3-4,9-14H2,1-2H3,(H,22,23,26)/p+1