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

Systemtic Name: methanesulfonic acid; 1-[5-(3,4,5-triethoxyphenyl)pyridin-2-yl]-1,4-diazepane Openeye Name: methanesulfonic acid; 1-[5-(3,4,5-triethoxyphenyl)-2-pyridyl]-1,4-diazepane CAS Name: methanesulfonic acid; 1-[5-(3,4,5-triethoxyphenyl)-2-pyridinyl]-1,4-diazepane IUPAC Name: methanesulfonic acid; 1-[5-(3,4,5-triethoxyphenyl)pyridin-2-yl]-1,4-diazepane Traditional Name: mesylic acid; 1-[5-(3,4,5-triethoxyphenyl)-2-pyridyl]-1,4-diazepane Formula: C24H39N3O9S2 MolecularWeight: 577.71116

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC(=CC(=C1OCC)OCC)C2=CN=C(C=C2)N3CCCNCC3.CS(=O)(=O)O.CS(=O)(=O)O

Isomeric SMILES

CCOC1=CC(=CC(=C1OCC)OCC)C2=CN=C(C=C2)N3CCCNCC3.CS(=O)(=O)O.CS(=O)(=O)O

InChI

InChI=1S/C22H31N3O3.2CH4O3S/c1-4-26-19-14-18(15-20(27-5-2)22(19)28-6-3)17-8-9-21(24-16-17)25-12-7-10-23-11-13-25;2*1-5(2,3)4/h8-9,14-16,23H,4-7,10-13H2,1-3H3;2*1H3,(H,2,3,4)