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

Systemtic Name: 3-butyl-9-(4-ethoxyphenyl)-1-methyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione Openeye Name: 3-butyl-9-(4-ethoxyphenyl)-1-methyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione CAS Name: 3-butyl-9-(4-ethoxyphenyl)-1-methyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione IUPAC Name: 3-butyl-9-(4-ethoxyphenyl)-1-methyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione Traditional Name: 3-butyl-1-methyl-9-p-phenetyl-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=CC=C(C=C4)OCC)N(C1=O)C

Isomeric SMILES

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

InChI

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