8-(3,3-diphenylpropylamino)-3-methyl-7-(3-methylbutyl)-5H-purin-7-ium-2,6-dione

Systemtic Name: 8-(3,3-diphenylpropylamino)-3-methyl-7-(3-methylbutyl)-5H-purin-7-ium-2,6-dione Openeye Name: 8-(3,3-diphenylpropylamino)-7-isopentyl-3-methyl-5H-purin-7-ium-2,6-dione CAS Name: 8-(3,3-diphenylpropylamino)-3-methyl-7-(3-methylbutyl)-5H-purin-7-ium-2,6-dione IUPAC Name: 8-(3,3-diphenylpropylamino)-3-methyl-7-(3-methylbutyl)-5H-purin-7-ium-2,6-dione Traditional Name: 8-(3,3-diphenylpropylamino)-7-isoamyl-3-methyl-5H-purin-7-ium-2,6-quinone Formula: C26H32N5O2+ MolecularWeight: 446.56458

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC[N+]1=C(N=C2C1C(=O)NC(=O)N2C)NCCC(C3=CC=CC=C3)C4=CC=CC=C4

Isomeric SMILES

CC(C)CC[N+]1=C(N=C2C1C(=O)NC(=O)N2C)NCCC(C3=CC=CC=C3)C4=CC=CC=C4

InChI

InChI=1S/C26H31N5O2/c1-18(2)15-17-31-22-23(30(3)26(33)29-24(22)32)28-25(31)27-16-14-21(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,18,21-22H,14-17H2,1-3H3,(H,29,32,33)/p+1