4-[(2S)-2-phenylpropyl]-7-thiophen-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol

Systemtic Name: 4-[(2S)-2-phenylpropyl]-7-thiophen-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol Openeye Name: 4-[(2S)-2-phenylpropyl]-7-(2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol CAS Name: 4-[(2S)-2-phenylpropyl]-7-thiophen-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol IUPAC Name: 4-[(2S)-2-phenylpropyl]-7-thiophen-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol Traditional Name: 4-[(2S)-2-phenylpropyl]-7-(2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol Formula: C22H24NO2S+ MolecularWeight: 366.49646

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Descriptors Computed from Structure

Canonical SMILES:

CC(C[NH+]1CCOC2=C(C1)C=C(C=C2O)C3=CC=CS3)C4=CC=CC=C4

Isomeric SMILES

C[C@H](C[NH+]1CCOC2=C(C1)C=C(C=C2O)C3=CC=CS3)C4=CC=CC=C4

InChI

InChI=1S/C22H23NO2S/c1-16(17-6-3-2-4-7-17)14-23-9-10-25-22-19(15-23)12-18(13-20(22)24)21-8-5-11-26-21/h2-8,11-13,16,24H,9-10,14-15H2,1H3/p+1/t16-/m1/s1