tert-butyl 6-chloranyl-3-oxidanidyl-7-(4-phenylmethoxyphenyl)-8-(phenylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-ium-3-carboxylate

Systemtic Name: tert-butyl 6-chloranyl-3-oxidanidyl-7-(4-phenylmethoxyphenyl)-8-(phenylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-ium-3-carboxylate Openeye Name: tert-butyl 8-benzyl-7-(4-benzyloxyphenyl)-6-chloro-3-oxido-1,2,4,5-tetrahydro-3-benzazepin-3-ium-3-carboxylate CAS Name: 6-chloro-3-oxido-7-(4-phenylmethoxyphenyl)-8-(phenylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-ium-3-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl 8-benzyl-6-chloro-3-oxido-7-(4-phenylmethoxyphenyl)-1,2,4,5-tetrahydro-3-benzazepin-3-ium-3-carboxylate Traditional Name: 7-(4-benzoxyphenyl)-8-benzyl-6-chloro-3-oxido-1,2,4,5-tetrahydro-3-benzazepin-3-ium-3-carboxylic acid tert-butyl ester Formula: C35H36ClNO4 MolecularWeight: 570.11764

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)[N+]1(CCC2=CC(=C(C(=C2CC1)Cl)C3=CC=C(C=C3)OCC4=CC=CC=C4)CC5=CC=CC=C5)[O-]

Isomeric SMILES

CC(C)(C)OC(=O)[N+]1(CCC2=CC(=C(C(=C2CC1)Cl)C3=CC=C(C=C3)OCC4=CC=CC=C4)CC5=CC=CC=C5)[O-]

InChI

InChI=1S/C35H36ClNO4/c1-35(2,3)41-34(38)37(39)20-18-28-23-29(22-25-10-6-4-7-11-25)32(33(36)31(28)19-21-37)27-14-16-30(17-15-27)40-24-26-12-8-5-9-13-26/h4-17,23H,18-22,24H2,1-3H3