3-butyl-9-(2-methoxy-5-methyl-phenyl)-1-methyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione

Systemtic Name: 3-butyl-9-(2-methoxy-5-methyl-phenyl)-1-methyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione Openeye Name: 3-butyl-9-(2-methoxy-5-methyl-phenyl)-1-methyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione CAS Name: 3-butyl-9-(2-methoxy-5-methylphenyl)-1-methyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione IUPAC Name: 3-butyl-9-(2-methoxy-5-methylphenyl)-1-methyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione Traditional Name: 3-butyl-9-(2-methoxy-5-methyl-phenyl)-1-methyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-quinone Formula: C21H28N5O3+ MolecularWeight: 398.47872

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=O)C2=C(NC3=[N+]2CCCN3C4=C(C=CC(=C4)C)OC)N(C1=O)C

Isomeric SMILES

CCCCN1C(=O)C2=C(NC3=[N+]2CCCN3C4=C(C=CC(=C4)C)OC)N(C1=O)C

InChI

InChI=1S/C21H27N5O3/c1-5-6-10-26-19(27)17-18(23(3)21(26)28)22-20-24(11-7-12-25(17)20)15-13-14(2)8-9-16(15)29-4/h8-9,13H,5-7,10-12H2,1-4H3/p+1