7-hexyl-1,3-dimethyl-8-[(4-phenylpiperazin-1-ium-1-yl)methyl]purine-2,6-dione

Systemtic Name: 7-hexyl-1,3-dimethyl-8-[(4-phenylpiperazin-1-ium-1-yl)methyl]purine-2,6-dione Openeye Name: 7-hexyl-1,3-dimethyl-8-[(4-phenylpiperazin-1-ium-1-yl)methyl]purine-2,6-dione CAS Name: 7-hexyl-1,3-dimethyl-8-[(4-phenyl-1-piperazin-1-iumyl)methyl]purine-2,6-dione IUPAC Name: 7-hexyl-1,3-dimethyl-8-[(4-phenylpiperazin-1-ium-1-yl)methyl]purine-2,6-dione Traditional Name: 7-hexyl-1,3-dimethyl-8-[(4-phenylpiperazin-1-ium-1-yl)methyl]xanthine Formula: C24H35N6O2+ MolecularWeight: 439.5737

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CCN(CC3)C4=CC=CC=C4

Isomeric SMILES

CCCCCCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CCN(CC3)C4=CC=CC=C4

InChI

InChI=1S/C24H34N6O2/c1-4-5-6-10-13-30-20(25-22-21(30)23(31)27(3)24(32)26(22)2)18-28-14-16-29(17-15-28)19-11-8-7-9-12-19/h7-9,11-12H,4-6,10,13-18H2,1-3H3/p+1