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

Systemtic Name: 1-methyl-3-(3-methylbutyl)-9-phenethyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-9-ium-2,4-dione Openeye Name: 3-isopentyl-1-methyl-9-phenethyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-9-ium-2,4-dione CAS Name: 1-methyl-3-(3-methylbutyl)-9-phenethyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-9-ium-2,4-dione IUPAC Name: 1-methyl-3-(3-methylbutyl)-9-phenethyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-9-ium-2,4-dione Traditional Name: 3-isoamyl-1-methyl-9-phenethyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-9-ium-2,4-quinone Formula: C22H30N5O2+ MolecularWeight: 396.5059

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCN1C(=O)C2=C(NC3=[N+](CCCN23)CCC4=CC=CC=C4)N(C1=O)C

Isomeric SMILES

CC(C)CCN1C(=O)C2=C(NC3=[N+](CCCN23)CCC4=CC=CC=C4)N(C1=O)C

InChI

InChI=1S/C22H29N5O2/c1-16(2)10-15-27-20(28)18-19(24(3)22(27)29)23-21-25(12-7-13-26(18)21)14-11-17-8-5-4-6-9-17/h4-6,8-9,16H,7,10-15H2,1-3H3/p+1