7-hexyl-1,3-dimethyl-8-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)purine-2,6-dione

Systemtic Name: 7-hexyl-1,3-dimethyl-8-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)purine-2,6-dione Openeye Name: 7-hexyl-1,3-dimethyl-8-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)purine-2,6-dione CAS Name: 7-hexyl-1,3-dimethyl-8-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)purine-2,6-dione IUPAC Name: 7-hexyl-1,3-dimethyl-8-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)purine-2,6-dione Traditional Name: 7-hexyl-1,3-dimethyl-8-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)xanthine Formula: C23H32N5O2+ MolecularWeight: 410.53248

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CCC4=CC=CC=C4C3

Isomeric SMILES

CCCCCCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CCC4=CC=CC=C4C3

InChI

InChI=1S/C23H31N5O2/c1-4-5-6-9-13-28-19(16-27-14-12-17-10-7-8-11-18(17)15-27)24-21-20(28)22(29)26(3)23(30)25(21)2/h7-8,10-11H,4-6,9,12-16H2,1-3H3/p+1