(2S)-4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-7-methyl-2-thiophen-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium

Systemtic Name: (2S)-4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-7-methyl-2-thiophen-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Openeye Name: (2S)-4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-7-methyl-2-(3-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium CAS Name: (2S)-4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-7-methyl-2-(3-thiophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium IUPAC Name: (2S)-4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-7-methyl-2-thiophen-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Traditional Name: (2S)-4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-7-methyl-2-(3-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Formula: C21H26N3OS+ MolecularWeight: 368.51564

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=NC(=C(N1)C)C[NH+]2CC(OC3=C(C2)C=C(C=C3)C)C4=CSC=C4

Isomeric SMILES

CCC1=NC(=C(N1)C)C[NH+]2C[C@@H](OC3=C(C2)C=C(C=C3)C)C4=CSC=C4

InChI

InChI=1S/C21H25N3OS/c1-4-21-22-15(3)18(23-21)11-24-10-17-9-14(2)5-6-19(17)25-20(12-24)16-7-8-26-13-16/h5-9,13,20H,4,10-12H2,1-3H3,(H,22,23)/p+1/t20-/m1/s1