tert-butyl 7-octoxy-3-(3-oxidanidylbenzotriazol-3-ium-1-yl)carbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

Systemtic Name: tert-butyl 7-octoxy-3-(3-oxidanidylbenzotriazol-3-ium-1-yl)carbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylate Openeye Name: tert-butyl 7-octoxy-3-(3-oxidobenzotriazol-3-ium-1-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate CAS Name: 7-octoxy-3-[(3-oxido-1-benzotriazol-3-iumyl)-oxomethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl 7-octoxy-3-(3-oxidobenzotriazol-3-ium-1-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate Traditional Name: 7-octoxy-3-(3-oxidobenzotriazol-3-ium-1-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid tert-butyl ester Formula: C29H38N4O5 MolecularWeight: 522.63582

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCOC1=CC2=C(CC(N(C2)C(=O)OC(C)(C)C)C(=O)N3C4=CC=CC=C4[N+](=N3)[O-])C=C1

Isomeric SMILES

CCCCCCCCOC1=CC2=C(CC(N(C2)C(=O)OC(C)(C)C)C(=O)N3C4=CC=CC=C4[N+](=N3)[O-])C=C1

InChI

InChI=1S/C29H38N4O5/c1-5-6-7-8-9-12-17-37-23-16-15-21-19-26(31(20-22(21)18-23)28(35)38-29(2,3)4)27(34)32-24-13-10-11-14-25(24)33(36)30-32/h10-11,13-16,18,26H,5-9,12,17,19-20H2,1-4H3