2-[[3-(3-imidazol-1-ylpropyl)-4-oxidanylidene-5,6,7,8-tetrahydro-4aH-quinazolin-3-ium-2-yl]sulfanyl]ethanamide

Systemtic Name: 2-[[3-(3-imidazol-1-ylpropyl)-4-oxidanylidene-5,6,7,8-tetrahydro-4aH-quinazolin-3-ium-2-yl]sulfanyl]ethanamide Openeye Name: 2-[[3-(3-imidazol-1-ylpropyl)-4-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-3-ium-2-yl]sulfanyl]acetamide CAS Name: 2-[[3-[3-(1-imidazolyl)propyl]-4-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-3-ium-2-yl]thio]acetamide IUPAC Name: 2-[[3-(3-imidazol-1-ylpropyl)-4-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-3-ium-2-yl]sulfanyl]acetamide Traditional Name: 2-[[3-(3-imidazol-1-ylpropyl)-4-keto-5,6,7,8-tetrahydro-4aH-quinazolin-3-ium-2-yl]thio]acetamide Formula: C16H22N5O2S+ MolecularWeight: 348.44318

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC2=NC(=[N+](C(=O)C2C1)CCCN3C=CN=C3)SCC(=O)N

Isomeric SMILES

C1CCC2=NC(=[N+](C(=O)C2C1)CCCN3C=CN=C3)SCC(=O)N

InChI

InChI=1S/C16H21N5O2S/c17-14(22)10-24-16-19-13-5-2-1-4-12(13)15(23)21(16)8-3-7-20-9-6-18-11-20/h6,9,11-12H,1-5,7-8,10H2,(H-,17,22)/p+1