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

Systemtic Name: (2S)-4-[(1-ethyl-3-methyl-pyrazol-4-yl)methyl]-7-methyl-2-thiophen-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Openeye Name: (2S)-4-[(1-ethyl-3-methyl-pyrazol-4-yl)methyl]-7-methyl-2-(3-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium CAS Name: (2S)-4-[(1-ethyl-3-methyl-4-pyrazolyl)methyl]-7-methyl-2-(3-thiophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium IUPAC Name: (2S)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-7-methyl-2-thiophen-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Traditional Name: (2S)-4-[(1-ethyl-3-methyl-pyrazol-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:

CCN1C=C(C(=N1)C)C[NH+]2CC(OC3=C(C2)C=C(C=C3)C)C4=CSC=C4

Isomeric SMILES

CCN1C=C(C(=N1)C)C[NH+]2C[C@@H](OC3=C(C2)C=C(C=C3)C)C4=CSC=C4

InChI

InChI=1S/C21H25N3OS/c1-4-24-12-19(16(3)22-24)11-23-10-18-9-15(2)5-6-20(18)25-21(13-23)17-7-8-26-14-17/h5-9,12,14,21H,4,10-11,13H2,1-3H3/p+1/t21-/m1/s1