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

Systemtic Name: 4-[(4-methoxy-2,5-dimethyl-phenyl)methyl]-7-thiophen-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol Openeye Name: 4-[(4-methoxy-2,5-dimethyl-phenyl)methyl]-7-(2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol CAS Name: 4-[(4-methoxy-2,5-dimethylphenyl)methyl]-7-thiophen-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol IUPAC Name: 4-[(4-methoxy-2,5-dimethylphenyl)methyl]-7-thiophen-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol Traditional Name: 4-(4-methoxy-2,5-dimethyl-benzyl)-7-(2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol Formula: C23H26NO3S+ MolecularWeight: 396.52244

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1C[NH+]2CCOC3=C(C2)C=C(C=C3O)C4=CC=CS4)C)OC

Isomeric SMILES

CC1=CC(=C(C=C1C[NH+]2CCOC3=C(C2)C=C(C=C3O)C4=CC=CS4)C)OC

InChI

InChI=1S/C23H25NO3S/c1-15-10-21(26-3)16(2)9-18(15)13-24-6-7-27-23-19(14-24)11-17(12-20(23)25)22-5-4-8-28-22/h4-5,8-12,25H,6-7,13-14H2,1-3H3/p+1