methanesulfonic acid; 1-[5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)pyridin-2-yl]-1,4-diazepane

Systemtic Name: methanesulfonic acid; 1-[5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)pyridin-2-yl]-1,4-diazepane Openeye Name: methanesulfonic acid; 1-[5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-pyridyl]-1,4-diazepane CAS Name: methanesulfonic acid; 1-[5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-pyridinyl]-1,4-diazepane IUPAC Name: methanesulfonic acid; 1-[5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)pyridin-2-yl]-1,4-diazepane Traditional Name: mesylic acid; 1-[5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-pyridyl]-1,4-diazepane Formula: C21H31N3O9S2 MolecularWeight: 533.61554

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC2=C1OCCO2)C3=CN=C(C=C3)N4CCCNCC4.CS(=O)(=O)O.CS(=O)(=O)O

Isomeric SMILES

COC1=CC(=CC2=C1OCCO2)C3=CN=C(C=C3)N4CCCNCC4.CS(=O)(=O)O.CS(=O)(=O)O

InChI

InChI=1S/C19H23N3O3.2CH4O3S/c1-23-16-11-15(12-17-19(16)25-10-9-24-17)14-3-4-18(21-13-14)22-7-2-5-20-6-8-22;2*1-5(2,3)4/h3-4,11-13,20H,2,5-10H2,1H3;2*1H3,(H,2,3,4)