ethyl 4-[5-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3,5-triazinan-5-ium-1-yl]benzoate

Systemtic Name: ethyl 4-[5-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3,5-triazinan-5-ium-1-yl]benzoate Openeye Name: ethyl 4-[5-(3-pyridylmethyl)-2-thioxo-1,3,5-triazinan-5-ium-1-yl]benzoate CAS Name: 4-[5-(3-pyridinylmethyl)-2-sulfanylidene-1,3,5-triazinan-5-ium-1-yl]benzoic acid ethyl ester IUPAC Name: ethyl 4-[5-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3,5-triazinan-5-ium-1-yl]benzoate Traditional Name: 4-[5-(3-pyridylmethyl)-2-thioxo-1,3,5-triazinan-5-ium-1-yl]benzoic acid ethyl ester Formula: C18H21N4O2S+ MolecularWeight: 357.44994

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)N2C[NH+](CNC2=S)CC3=CN=CC=C3

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)N2C[NH+](CNC2=S)CC3=CN=CC=C3

InChI

InChI=1S/C18H20N4O2S/c1-2-24-17(23)15-5-7-16(8-6-15)22-13-21(12-20-18(22)25)11-14-4-3-9-19-10-14/h3-10H,2,11-13H2,1H3,(H,20,25)/p+1