3-(azepan-1-ium-1-ylmethyl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole-2-thione

Systemtic Name: 3-(azepan-1-ium-1-ylmethyl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole-2-thione Openeye Name: 3-(azepan-1-ium-1-ylmethyl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole-2-thione CAS Name: 3-(1-azepan-1-iumylmethyl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole-2-thione IUPAC Name: 3-(azepan-1-ium-1-ylmethyl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole-2-thione Traditional Name: 3-(azepan-1-ium-1-ylmethyl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole-2-thione Formula: C18H26N3O4S+ MolecularWeight: 380.48174

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC(=C1OC)OC)C2=NN(C(=S)O2)C[NH+]3CCCCCC3

Isomeric SMILES

COC1=CC(=CC(=C1OC)OC)C2=NN(C(=S)O2)C[NH+]3CCCCCC3

InChI

InChI=1S/C18H25N3O4S/c1-22-14-10-13(11-15(23-2)16(14)24-3)17-19-21(18(26)25-17)12-20-8-6-4-5-7-9-20/h10-11H,4-9,12H2,1-3H3/p+1