1-[(4-ethylphenyl)methyl]-3-(2-methylphenyl)purin-3-ium-2,6-dione hydrate

Systemtic Name: 1-[(4-ethylphenyl)methyl]-3-(2-methylphenyl)purin-3-ium-2,6-dione hydrate Openeye Name: 1-[(4-ethylphenyl)methyl]-3-(o-tolyl)purin-3-ium-2,6-dione hydrate CAS Name: 1-[(4-ethylphenyl)methyl]-3-(2-methylphenyl)purin-3-ium-2,6-dione hydrate IUPAC Name: 1-[(4-ethylphenyl)methyl]-3-(2-methylphenyl)purin-3-ium-2,6-dione hydrate Traditional Name: 1-(4-ethylbenzyl)-3-(o-tolyl)purin-3-ium-2,6-quinone hydrate Formula: C21H21N4O3+ MolecularWeight: 377.41644

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(C=C1)CN2C(=O)C3=NC=NC3=[N+](C2=O)C4=CC=CC=C4C.O

Isomeric SMILES

CCC1=CC=C(C=C1)CN2C(=O)C3=NC=NC3=[N+](C2=O)C4=CC=CC=C4C.O

InChI

InChI=1S/C21H19N4O2.H2O/c1-3-15-8-10-16(11-9-15)12-24-20(26)18-19(23-13-22-18)25(21(24)27)17-7-5-4-6-14(17)2;/h4-11,13H,3,12H2,1-2H3;1H2/q+1;