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

Systemtic Name: 1-[5-(3,5-dimethylphenyl)pyridin-2-yl]-1,4-diazepane; methanesulfonic acid Openeye Name: 1-[5-(3,5-dimethylphenyl)-2-pyridyl]-1,4-diazepane; methanesulfonic acid CAS Name: 1-[5-(3,5-dimethylphenyl)-2-pyridinyl]-1,4-diazepane; methanesulfonic acid IUPAC Name: 1-[5-(3,5-dimethylphenyl)pyridin-2-yl]-1,4-diazepane; methanesulfonic acid Traditional Name: 1-[5-(3,5-dimethylphenyl)-2-pyridyl]-1,4-diazepane; mesylic acid Formula: C20H31N3O6S2 MolecularWeight: 473.60664

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)C2=CN=C(C=C2)N3CCCNCC3)C.CS(=O)(=O)O.CS(=O)(=O)O

Isomeric SMILES

CC1=CC(=CC(=C1)C2=CN=C(C=C2)N3CCCNCC3)C.CS(=O)(=O)O.CS(=O)(=O)O

InChI

InChI=1S/C18H23N3.2CH4O3S/c1-14-10-15(2)12-17(11-14)16-4-5-18(20-13-16)21-8-3-6-19-7-9-21;2*1-5(2,3)4/h4-5,10-13,19H,3,6-9H2,1-2H3;2*1H3,(H,2,3,4)