sodium caffeine benzoate

Properties Image MNX_ID MNXM161113 reference chebi:32140 formula C15H15N4NaO4 global charge 0 mol weight 338.299 InChIKey JWBPVFVNISJVEM-UHFFFAOYSA-M InChI InChI=1S/C8H10N4O2.C7H6O2.Na/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;8-7(9)6-4-2-1-3-5-6;/h4H,1-3H3;1-5H,(H,8,9);/q;;+1/p-1 SMILES CN1C=NC2=C1C(=O)N(C)C(=O)N2C.O=C([O-])C1=CC=CC=C1.[Na+] MNX internals InChI (mnx) InChI=1/C8H10N4O2.C7H6O2.Na/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;8-7(9)6-4-2-1-3-5-6;/h4H,1-3H3;1-5H,(H,8,9);/q;;+1 SMILES (mnx) [CH3:1][N:10]1[CH:4]=[N:9][C:6]2=[C:5]1[C:7](=[O:13])[N:12]([CH3:3])[C:8](=[O:14])[N:11]2[CH3:2].[CH:15]1=[CH:16][CH:18]=[C:20]([C:21](=[O:22])[OH:23])[CH:19]=[CH:17]1.[Na+:24]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 0 in models (compartimentalized) 0