methyl (2S)-1-[(4-phenethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-7-yl)methyl]pyrrolidin-1-ium-2-carboxylate

Systemtic Name: methyl (2S)-1-[(4-phenethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-7-yl)methyl]pyrrolidin-1-ium-2-carboxylate Openeye Name: methyl (2S)-1-[(4-phenethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-7-yl)methyl]pyrrolidin-1-ium-2-carboxylate CAS Name: (2S)-1-[(4-phenethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-7-yl)methyl]-2-pyrrolidin-1-iumcarboxylic acid methyl ester IUPAC Name: methyl (2S)-1-[(4-phenethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-7-yl)methyl]pyrrolidin-1-ium-2-carboxylate Traditional Name: (2S)-1-[(4-phenethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-7-yl)methyl]pyrrolidin-1-ium-2-carboxylic acid methyl ester Formula: C24H32N2O3+2 MolecularWeight: 396.52248

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1CCC[NH+]1CC2=CC3=C(C=C2)OCC[NH+](C3)CCC4=CC=CC=C4

Isomeric SMILES

COC(=O)[C@@H]1CCC[NH+]1CC2=CC3=C(C=C2)OCC[NH+](C3)CCC4=CC=CC=C4

InChI

InChI=1S/C24H30N2O3/c1-28-24(27)22-8-5-12-26(22)17-20-9-10-23-21(16-20)18-25(14-15-29-23)13-11-19-6-3-2-4-7-19/h2-4,6-7,9-10,16,22H,5,8,11-15,17-18H2,1H3/p+2/t22-/m0/s1