3-[(2S)-2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]-N-(thiophen-2-ylmethyl)propanamide

Systemtic Name: 3-[(2S)-2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]-N-(thiophen-2-ylmethyl)propanamide Openeye Name: 3-[(2S)-2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]-N-(2-thienylmethyl)propanamide CAS Name: 3-[(2S)-2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]-N-(thiophen-2-ylmethyl)propanamide IUPAC Name: 3-[(2S)-2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]-N-(thiophen-2-ylmethyl)propanamide Traditional Name: 3-[(2S)-2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]-N-(2-thenyl)propionamide Formula: C21H29N2O2S+ MolecularWeight: 373.53216

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1C[NH+](CC2=CC=CC=C2O1)CCC(=O)NCC3=CC=CS3

Isomeric SMILES

CCCC[C@H]1C[NH+](CC2=CC=CC=C2O1)CCC(=O)NCC3=CC=CS3

InChI

InChI=1S/C21H28N2O2S/c1-2-3-8-18-16-23(15-17-7-4-5-10-20(17)25-18)12-11-21(24)22-14-19-9-6-13-26-19/h4-7,9-10,13,18H,2-3,8,11-12,14-16H2,1H3,(H,22,24)/p+1/t18-/m0/s1