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

Systemtic Name: 4-[(4-methoxy-3-methyl-phenyl)methyl]-7-thiophen-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol Openeye Name: 4-[(4-methoxy-3-methyl-phenyl)methyl]-7-(2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol CAS Name: 4-[(4-methoxy-3-methylphenyl)methyl]-7-thiophen-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol IUPAC Name: 4-[(4-methoxy-3-methylphenyl)methyl]-7-thiophen-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol Traditional Name: 4-(4-methoxy-3-methyl-benzyl)-7-(2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol Formula: C22H24NO3S+ MolecularWeight: 382.49586

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H23NO3S/c1-15-10-16(5-6-20(15)25-2)13-23-7-8-26-22-18(14-23)11-17(12-19(22)24)21-4-3-9-27-21/h3-6,9-12,24H,7-8,13-14H2,1-2H3/p+1