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

Systemtic Name: 3-butyl-1-methyl-9-phenethyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-9-ium-2,4-dione Openeye Name: 3-butyl-1-methyl-9-phenethyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-9-ium-2,4-dione CAS Name: 3-butyl-1-methyl-9-phenethyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-9-ium-2,4-dione IUPAC Name: 3-butyl-1-methyl-9-phenethyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-9-ium-2,4-dione Traditional Name: 3-butyl-1-methyl-9-phenethyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-9-ium-2,4-quinone Formula: C21H28N5O2+ MolecularWeight: 382.47932

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=O)C2=C(NC3=[N+](CCCN23)CCC4=CC=CC=C4)N(C1=O)C

Isomeric SMILES

CCCCN1C(=O)C2=C(NC3=[N+](CCCN23)CCC4=CC=CC=C4)N(C1=O)C

InChI

InChI=1S/C21H27N5O2/c1-3-4-13-26-19(27)17-18(23(2)21(26)28)22-20-24(12-8-14-25(17)20)15-11-16-9-6-5-7-10-16/h5-7,9-10H,3-4,8,11-15H2,1-2H3/p+1