6-butoxy-1-butyl-4-oxidanyl-isoquinoline-3-carboxylate

Systemtic Name: 6-butoxy-1-butyl-4-oxidanyl-isoquinoline-3-carboxylate Openeye Name: 6-butoxy-1-butyl-4-hydroxy-isoquinoline-3-carboxylate CAS Name: 6-butoxy-1-butyl-4-hydroxy-3-isoquinolinecarboxylate IUPAC Name: 6-butoxy-1-butyl-4-hydroxyisoquinoline-3-carboxylate Traditional Name: 6-butoxy-1-butyl-4-hydroxy-isoquinoline-3-carboxylate Formula: C18H22NO4- MolecularWeight: 316.37158

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=NC(=C(C2=C1C=CC(=C2)OCCCC)O)C(=O)[O-]

Isomeric SMILES

CCCCC1=NC(=C(C2=C1C=CC(=C2)OCCCC)O)C(=O)[O-]

InChI

InChI=1S/C18H23NO4/c1-3-5-7-15-13-9-8-12(23-10-6-4-2)11-14(13)17(20)16(19-15)18(21)22/h8-9,11,20H,3-7,10H2,1-2H3,(H,21,22)/p-1