tert-butyl 7-octoxy-3-[(3-oxidanidyl-2,3,4,5-tetrahydro-1H-benzotriazol-3-ium-4-yl)carbonyl]-1H-isoquinoline-2-carboxylate

Systemtic Name: tert-butyl 7-octoxy-3-[(3-oxidanidyl-2,3,4,5-tetrahydro-1H-benzotriazol-3-ium-4-yl)carbonyl]-1H-isoquinoline-2-carboxylate Openeye Name: tert-butyl 7-octoxy-3-(3-oxido-2,3,4,5-tetrahydro-1H-benzotriazol-3-ium-4-carbonyl)-1H-isoquinoline-2-carboxylate CAS Name: 7-octoxy-3-[(3-oxido-2,3,4,5-tetrahydro-1H-benzotriazol-3-ium-4-yl)-oxomethyl]-1H-isoquinoline-2-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl 7-octoxy-3-(3-oxido-2,3,4,5-tetrahydro-1H-benzotriazol-3-ium-4-carbonyl)-1H-isoquinoline-2-carboxylate Traditional Name: 7-octoxy-3-(3-oxido-2,3,4,5-tetrahydro-1H-benzotriazol-3-ium-4-carbonyl)-1H-isoquinoline-2-carboxylic acid tert-butyl ester Formula: C29H40N4O5 MolecularWeight: 524.6517

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCOC1=CC2=C(C=C1)C=C(N(C2)C(=O)OC(C)(C)C)C(=O)C3CC=CC4=C3[NH+](NN4)[O-]

Isomeric SMILES

CCCCCCCCOC1=CC2=C(C=C1)C=C(N(C2)C(=O)OC(C)(C)C)C(=O)C3CC=CC4=C3[NH+](NN4)[O-]

InChI

InChI=1S/C29H40N4O5/c1-5-6-7-8-9-10-16-37-22-15-14-20-18-25(32(19-21(20)17-22)28(35)38-29(2,3)4)27(34)23-12-11-13-24-26(23)33(36)31-30-24/h11,13-15,17-18,23,30-31,33H,5-10,12,16,19H2,1-4H3