3-(1,3-benzodioxol-5-yl)-2-(2-diethylaminoethyl)-6-nitro-1-oxidanylidene-3,4-dihydroisoquinoline-4-carboxylic acid

Systemtic Name: 3-(1,3-benzodioxol-5-yl)-2-(2-diethylaminoethyl)-6-nitro-1-oxidanylidene-3,4-dihydroisoquinoline-4-carboxylic acid Openeye Name: 3-(1,3-benzodioxol-5-yl)-2-(2-diethylaminoethyl)-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid CAS Name: 3-(1,3-benzodioxol-5-yl)-2-(2-diethylaminoethyl)-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid IUPAC Name: 3-(1,3-benzodioxol-5-yl)-2-(2-diethylaminoethyl)-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid Traditional Name: 3-(1,3-benzodioxol-5-yl)-2-(2-diethylaminoethyl)-1-keto-6-nitro-3,4-dihydroisoquinoline-4-carboxylic acid Formula: C23H25N3O7 MolecularWeight: 455.4605

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)CCN1C(C(C2=C(C1=O)C=CC(=C2)[N+](=O)[O-])C(=O)O)C3=CC4=C(C=C3)OCO4

Isomeric SMILES

CCN(CC)CCN1C(C(C2=C(C1=O)C=CC(=C2)[N+](=O)[O-])C(=O)O)C3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C23H25N3O7/c1-3-24(4-2)9-10-25-21(14-5-8-18-19(11-14)33-13-32-18)20(23(28)29)17-12-15(26(30)31)6-7-16(17)22(25)27/h5-8,11-12,20-21H,3-4,9-10,13H2,1-2H3,(H,28,29)