N-[bis(azanyl)methylidene]-9-(hydroxymethyl)-2,3-dihydro-1-benzoxepine-4-carboxamide; methanesulfonic acid

Systemtic Name: N-[bis(azanyl)methylidene]-9-(hydroxymethyl)-2,3-dihydro-1-benzoxepine-4-carboxamide; methanesulfonic acid Openeye Name: N-(diaminomethylene)-9-(hydroxymethyl)-2,3-dihydro-1-benzoxepine-4-carboxamide; methanesulfonic acid CAS Name: N-(diaminomethylidene)-9-(hydroxymethyl)-2,3-dihydro-1-benzoxepin-4-carboxamide; methanesulfonic acid IUPAC Name: N-(diaminomethylidene)-9-(hydroxymethyl)-2,3-dihydro-1-benzoxepine-4-carboxamide; methanesulfonic acid Traditional Name: N-(diaminomethylene)-9-methylol-2,3-dihydro-1-benzoxepin-4-carboxamide; mesylic acid Formula: C14H19N3O6S MolecularWeight: 357.38216

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)O.C1COC2=C(C=CC=C2CO)C=C1C(=O)N=C(N)N

Isomeric SMILES

CS(=O)(=O)O.C1COC2=C(C=CC=C2CO)C=C1C(=O)N=C(N)N

InChI

InChI=1S/C13H15N3O3.CH4O3S/c14-13(15)16-12(18)9-4-5-19-11-8(6-9)2-1-3-10(11)7-17;1-5(2,3)4/h1-3,6,17H,4-5,7H2,(H4,14,15,16,18);1H3,(H,2,3,4)