2-[2-methyl-3-oxidanylidene-2-[(Z)-(1-oxidanylpyridin-2-ylidene)amino]-1-propoxy-4,5-dihydro-1H-2-benzazepin-2-ium-4-yl]ethanoic acid

Systemtic Name: 2-[2-methyl-3-oxidanylidene-2-[(Z)-(1-oxidanylpyridin-2-ylidene)amino]-1-propoxy-4,5-dihydro-1H-2-benzazepin-2-ium-4-yl]ethanoic acid Openeye Name: 2-[2-[(Z)-(1-hydroxy-2-pyridylidene)amino]-2-methyl-3-oxo-1-propoxy-4,5-dihydro-1H-2-benzazepin-2-ium-4-yl]acetic acid CAS Name: 2-[2-[(Z)-(1-hydroxy-2-pyridinylidene)amino]-2-methyl-3-oxo-1-propoxy-4,5-dihydro-1H-2-benzazepin-2-ium-4-yl]acetic acid IUPAC Name: 2-[2-[(Z)-(1-hydroxypyridin-2-ylidene)amino]-2-methyl-3-oxo-1-propoxy-4,5-dihydro-1H-2-benzazepin-2-ium-4-yl]acetic acid Traditional Name: 2-[2-[(Z)-(1-hydroxy-2-pyridylidene)amino]-3-keto-2-methyl-1-propoxy-4,5-dihydro-1H-2-benzazepin-2-ium-4-yl]acetic acid Formula: C21H26N3O5+ MolecularWeight: 400.44824

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Descriptors Computed from Structure

Canonical SMILES:

CCCOC1C2=CC=CC=C2CC(C(=O)[N+]1(C)N=C3C=CC=CN3O)CC(=O)O

Isomeric SMILES

CCCOC1C2=CC=CC=C2CC(C(=O)[N+]1(C)/N=C\3/C=CC=CN3O)CC(=O)O

InChI

InChI=1S/C21H25N3O5/c1-3-12-29-21-17-9-5-4-8-15(17)13-16(14-19(25)26)20(27)24(21,2)22-18-10-6-7-11-23(18)28/h4-11,16,21,28H,3,12-14H2,1-2H3/p+1/b22-18-