2-(azocan-1-ium-1-ylmethyl)-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one

Systemtic Name: 2-(azocan-1-ium-1-ylmethyl)-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one Openeye Name: 2-(azocan-1-ium-1-ylmethyl)-6-methyl-5-(p-tolyl)-3H-thieno[2,3-d]pyrimidin-4-one CAS Name: 2-(1-azocan-1-iumylmethyl)-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one IUPAC Name: 2-(azocan-1-ium-1-ylmethyl)-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one Traditional Name: 2-(azocan-1-ium-1-ylmethyl)-6-methyl-5-(p-tolyl)-3H-thieno[2,3-d]pyrimidin-4-one Formula: C22H28N3OS+ MolecularWeight: 382.54222

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C2=C(SC3=C2C(=O)NC(=N3)C[NH+]4CCCCCCC4)C

Isomeric SMILES

CC1=CC=C(C=C1)C2=C(SC3=C2C(=O)NC(=N3)C[NH+]4CCCCCCC4)C

InChI

InChI=1S/C22H27N3OS/c1-15-8-10-17(11-9-15)19-16(2)27-22-20(19)21(26)23-18(24-22)14-25-12-6-4-3-5-7-13-25/h8-11H,3-7,12-14H2,1-2H3,(H,23,24,26)/p+1