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

Systemtic Name: 4-[(5-methylthiophen-2-yl)methyl]-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol Openeye Name: 4-[(5-methyl-2-thienyl)methyl]-7-(3-pyridyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol CAS Name: 4-[(5-methyl-2-thiophenyl)methyl]-7-(3-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol IUPAC Name: 4-[(5-methylthiophen-2-yl)methyl]-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol Traditional Name: 4-[(5-methyl-2-thienyl)methyl]-7-(3-pyridyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol Formula: C20H21N2O2S+ MolecularWeight: 353.45794

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(S1)C[NH+]2CCOC3=C(C2)C=C(C=C3O)C4=CN=CC=C4

Isomeric SMILES

CC1=CC=C(S1)C[NH+]2CCOC3=C(C2)C=C(C=C3O)C4=CN=CC=C4

InChI

InChI=1S/C20H20N2O2S/c1-14-4-5-18(25-14)13-22-7-8-24-20-17(12-22)9-16(10-19(20)23)15-3-2-6-21-11-15/h2-6,9-11,23H,7-8,12-13H2,1H3/p+1