tert-butyl 3-aminocarbonyl-9-chloranyl-7-ethyl-5-(4-hydroxyphenyl)-8-oxidanyl-1,2,4,5-tetrahydro-3-benzazepin-3-ium-3-carboxylate

Systemtic Name: tert-butyl 3-aminocarbonyl-9-chloranyl-7-ethyl-5-(4-hydroxyphenyl)-8-oxidanyl-1,2,4,5-tetrahydro-3-benzazepin-3-ium-3-carboxylate Openeye Name: tert-butyl 3-carbamoyl-9-chloro-7-ethyl-8-hydroxy-5-(4-hydroxyphenyl)-1,2,4,5-tetrahydro-3-benzazepin-3-ium-3-carboxylate CAS Name: 3-carbamoyl-9-chloro-7-ethyl-8-hydroxy-5-(4-hydroxyphenyl)-1,2,4,5-tetrahydro-3-benzazepin-3-ium-3-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl 3-carbamoyl-9-chloro-7-ethyl-8-hydroxy-5-(4-hydroxyphenyl)-1,2,4,5-tetrahydro-3-benzazepin-3-ium-3-carboxylate Traditional Name: 3-carbamoyl-9-chloro-7-ethyl-8-hydroxy-5-(4-hydroxyphenyl)-1,2,4,5-tetrahydro-3-benzazepin-3-ium-3-carboxylic acid tert-butyl ester Formula: C24H30ClN2O5+ MolecularWeight: 461.9584

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C(=C2CC[N+](CC(C2=C1)C3=CC=C(C=C3)O)(C(=O)N)C(=O)OC(C)(C)C)Cl)O

Isomeric SMILES

CCC1=C(C(=C2CC[N+](CC(C2=C1)C3=CC=C(C=C3)O)(C(=O)N)C(=O)OC(C)(C)C)Cl)O

InChI

InChI=1S/C24H29ClN2O5/c1-5-14-12-18-17(20(25)21(14)29)10-11-27(22(26)30,23(31)32-24(2,3)4)13-19(18)15-6-8-16(28)9-7-15/h6-9,12,19H,5,10-11,13H2,1-4H3,(H3-,26,28,29,30)/p+1