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

Systemtic Name: 4-[(2,4-dimethylphenyl)methyl]-7-thiophen-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol Openeye Name: 4-[(2,4-dimethylphenyl)methyl]-7-(2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol CAS Name: 4-[(2,4-dimethylphenyl)methyl]-7-thiophen-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol IUPAC Name: 4-[(2,4-dimethylphenyl)methyl]-7-thiophen-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol Traditional Name: 4-(2,4-dimethylbenzyl)-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:

CC1=CC(=C(C=C1)C[NH+]2CCOC3=C(C2)C=C(C=C3O)C4=CC=CS4)C

Isomeric SMILES

CC1=CC(=C(C=C1)C[NH+]2CCOC3=C(C2)C=C(C=C3O)C4=CC=CS4)C

InChI

InChI=1S/C22H23NO2S/c1-15-5-6-17(16(2)10-15)13-23-7-8-25-22-19(14-23)11-18(12-20(22)24)21-4-3-9-26-21/h3-6,9-12,24H,7-8,13-14H2,1-2H3/p+1