(4-azanyl-1,2-dimethyl-pyrimidin-1-ium-5-yl)methyl benzoate perchlorate

Systemtic Name: (4-azanyl-1,2-dimethyl-pyrimidin-1-ium-5-yl)methyl benzoate perchlorate Openeye Name: (4-amino-1,2-dimethyl-pyrimidin-1-ium-5-yl)methyl benzoate perchlorate CAS Name: benzoic acid (4-amino-1,2-dimethyl-5-pyrimidin-1-iumyl)methyl ester perchlorate IUPAC Name: (4-amino-1,2-dimethylpyrimidin-1-ium-5-yl)methyl benzoate perchlorate Traditional Name: benzoic acid (4-amino-1,2-dimethyl-pyrimidin-1-ium-5-yl)methyl ester perchlorate Formula: C14H16ClN3O6 MolecularWeight: 357.74634

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=[N+](C=C(C(=N1)N)COC(=O)C2=CC=CC=C2)C.[O-]Cl(=O)(=O)=O

Isomeric SMILES

CC1=[N+](C=C(C(=N1)N)COC(=O)C2=CC=CC=C2)C.[O-]Cl(=O)(=O)=O

InChI

InChI=1S/C14H15N3O2.ClHO4/c1-10-16-13(15)12(8-17(10)2)9-19-14(18)11-6-4-3-5-7-11;2-1(3,4)5/h3-8,15H,9H2,1-2H3;(H,2,3,4,5)