4-(3-methylsulfanylpropyl)-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol

Systemtic Name: 4-(3-methylsulfanylpropyl)-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol Openeye Name: 4-(3-methylsulfanylpropyl)-7-(3-pyridyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol CAS Name: 4-[3-(methylthio)propyl]-7-(3-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol IUPAC Name: 4-(3-methylsulfanylpropyl)-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol Traditional Name: 4-[3-(methylthio)propyl]-7-(3-pyridyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol Formula: C18H23N2O2S+ MolecularWeight: 331.45242

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Descriptors Computed from Structure

Canonical SMILES:

CSCCC[NH+]1CCOC2=C(C1)C=C(C=C2O)C3=CN=CC=C3

Isomeric SMILES

CSCCC[NH+]1CCOC2=C(C1)C=C(C=C2O)C3=CN=CC=C3

InChI

InChI=1S/C18H22N2O2S/c1-23-9-3-6-20-7-8-22-18-16(13-20)10-15(11-17(18)21)14-4-2-5-19-12-14/h2,4-5,10-12,21H,3,6-9,13H2,1H3/p+1