methanesulfonic acid; 1-[6-(3,4,5-trimethoxyphenyl)pyridin-3-yl]-1,4-diazepane

Systemtic Name: methanesulfonic acid; 1-[6-(3,4,5-trimethoxyphenyl)pyridin-3-yl]-1,4-diazepane Openeye Name: methanesulfonic acid; 1-[6-(3,4,5-trimethoxyphenyl)-3-pyridyl]-1,4-diazepane CAS Name: methanesulfonic acid; 1-[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]-1,4-diazepane IUPAC Name: methanesulfonic acid; 1-[6-(3,4,5-trimethoxyphenyl)pyridin-3-yl]-1,4-diazepane Traditional Name: mesylic acid; 1-[6-(3,4,5-trimethoxyphenyl)-3-pyridyl]-1,4-diazepane Formula: C21H33N3O9S2 MolecularWeight: 535.63142

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC(=C1OC)OC)C2=NC=C(C=C2)N3CCCNCC3.CS(=O)(=O)O.CS(=O)(=O)O

Isomeric SMILES

COC1=CC(=CC(=C1OC)OC)C2=NC=C(C=C2)N3CCCNCC3.CS(=O)(=O)O.CS(=O)(=O)O

InChI

InChI=1S/C19H25N3O3.2CH4O3S/c1-23-17-11-14(12-18(24-2)19(17)25-3)16-6-5-15(13-21-16)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)