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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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