6-butyl-1-(pyridin-3-ylmethyl)-2-sulfanylidene-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-4-one

Systemtic Name: 6-butyl-1-(pyridin-3-ylmethyl)-2-sulfanylidene-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-4-one Openeye Name: 6-butyl-1-(3-pyridylmethyl)-2-thioxo-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-4-one CAS Name: 6-butyl-1-(3-pyridinylmethyl)-2-sulfanylidene-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-4-one IUPAC Name: 6-butyl-1-(pyridin-3-ylmethyl)-2-sulfanylidene-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-4-one Traditional Name: 6-butyl-1-(3-pyridylmethyl)-2-thioxo-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-4-one Formula: C16H22N5OS+ MolecularWeight: 332.44378

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCC[NH+]1CC2=C(NC1)N(C(=S)NC2=O)CC3=CN=CC=C3

Isomeric SMILES

CCCC[NH+]1CC2=C(NC1)N(C(=S)NC2=O)CC3=CN=CC=C3

InChI

InChI=1S/C16H21N5OS/c1-2-3-7-20-10-13-14(18-11-20)21(16(23)19-15(13)22)9-12-5-4-6-17-8-12/h4-6,8,18H,2-3,7,9-11H2,1H3,(H,19,22,23)/p+1