1-[5-(3,5-dimethoxy-4-methylsulfanyl-phenyl)pyridin-2-yl]-1,4-diazepane; methanesulfonic acid

Systemtic Name: 1-[5-(3,5-dimethoxy-4-methylsulfanyl-phenyl)pyridin-2-yl]-1,4-diazepane; methanesulfonic acid Openeye Name: 1-[5-(3,5-dimethoxy-4-methylsulfanyl-phenyl)-2-pyridyl]-1,4-diazepane; methanesulfonic acid CAS Name: 1-[5-[3,5-dimethoxy-4-(methylthio)phenyl]-2-pyridinyl]-1,4-diazepane; methanesulfonic acid IUPAC Name: 1-[5-(3,5-dimethoxy-4-methylsulfanylphenyl)pyridin-2-yl]-1,4-diazepane; methanesulfonic acid Traditional Name: 1-[5-[3,5-dimethoxy-4-(methylthio)phenyl]-2-pyridyl]-1,4-diazepane; mesylic acid Formula: C21H33N3O8S3 MolecularWeight: 551.69702

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC(=C1SC)OC)C2=CN=C(C=C2)N3CCCNCC3.CS(=O)(=O)O.CS(=O)(=O)O

Isomeric SMILES

COC1=CC(=CC(=C1SC)OC)C2=CN=C(C=C2)N3CCCNCC3.CS(=O)(=O)O.CS(=O)(=O)O

InChI

InChI=1S/C19H25N3O2S.2CH4O3S/c1-23-16-11-15(12-17(24-2)19(16)25-3)14-5-6-18(21-13-14)22-9-4-7-20-8-10-22;2*1-5(2,3)4/h5-6,11-13,20H,4,7-10H2,1-3H3;2*1H3,(H,2,3,4)