2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methyl-1H-pyrido[1,2-a]pyrimidin-5-ium-4-one

Systemtic Name: 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methyl-1H-pyrido[1,2-a]pyrimidin-5-ium-4-one Openeye Name: 2-[(4-allyl-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methyl-1H-pyrido[1,2-a]pyrimidin-5-ium-4-one CAS Name: 2-[[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)thio]methyl]-7-methyl-1H-pyrido[1,2-a]pyrimidin-5-ium-4-one IUPAC Name: 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methyl-1H-pyrido[1,2-a]pyrimidin-5-ium-4-one Traditional Name: 2-[[(4-allyl-5-cyclohexyl-1,2,4-triazol-3-yl)thio]methyl]-7-methyl-1H-pyrido[1,2-a]pyrimidin-5-ium-4-one Formula: C21H26N5OS+ MolecularWeight: 396.52904

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C[N+]2=C(C=C1)NC(=CC2=O)CSC3=NN=C(N3CC=C)C4CCCCC4

Isomeric SMILES

CC1=C[N+]2=C(C=C1)NC(=CC2=O)CSC3=NN=C(N3CC=C)C4CCCCC4

InChI

InChI=1S/C21H25N5OS/c1-3-11-25-20(16-7-5-4-6-8-16)23-24-21(25)28-14-17-12-19(27)26-13-15(2)9-10-18(26)22-17/h3,9-10,12-13,16H,1,4-8,11,14H2,2H3/p+1