1-(1-adamantyl)-1,3-dipropyl-7H-purin-1-ium-2,6-dione

Systemtic Name: 1-(1-adamantyl)-1,3-dipropyl-7H-purin-1-ium-2,6-dione Openeye Name: 1-(1-adamantyl)-1,3-dipropyl-7H-purin-1-ium-2,6-dione CAS Name: 1-(1-adamantyl)-1,3-dipropyl-7H-purin-1-ium-2,6-dione IUPAC Name: 1-(1-adamantyl)-1,3-dipropyl-7H-purin-1-ium-2,6-dione Traditional Name: 1-(1-adamantyl)-1,3-dipropyl-7H-purin-1-ium-2,6-quinone Formula: C21H31N4O2+ MolecularWeight: 371.49644

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C2=C(C(=O)[N+](C1=O)(CCC)C34CC5CC(C3)CC(C5)C4)NC=N2

Isomeric SMILES

CCCN1C2=C(C(=O)[N+](C1=O)(CCC)C34CC5CC(C3)CC(C5)C4)NC=N2

InChI

InChI=1S/C21H30N4O2/c1-3-5-24-18-17(22-13-23-18)19(26)25(6-4-2,20(24)27)21-10-14-7-15(11-21)9-16(8-14)12-21/h13-16H,3-12H2,1-2H3/p+1