2,4-dimethyl-8-nitro-pyrimido[2,1-b][1,3]benzothiazol-5-ium perchlorate

Systemtic Name: 2,4-dimethyl-8-nitro-pyrimido[2,1-b][1,3]benzothiazol-5-ium perchlorate Openeye Name: 2,4-dimethyl-8-nitro-pyrimido[2,1-b][1,3]benzothiazol-5-ium perchlorate CAS Name: 2,4-dimethyl-8-nitropyrimido[2,1-b][1,3]benzothiazol-5-ium perchlorate IUPAC Name: 2,4-dimethyl-8-nitropyrimido[2,1-b][1,3]benzothiazol-5-ium perchlorate Traditional Name: 2,4-dimethyl-8-nitro-pyrimido[2,1-b][1,3]benzothiazol-5-ium perchlorate Formula: C12H10ClN3O6S MolecularWeight: 359.7423

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=[N+]2C3=C(C=C(C=C3)[N+](=O)[O-])SC2=N1)C.[O-]Cl(=O)(=O)=O

Isomeric SMILES

CC1=CC(=[N+]2C3=C(C=C(C=C3)[N+](=O)[O-])SC2=N1)C.[O-]Cl(=O)(=O)=O

InChI

InChI=1S/C12H10N3O2S.ClHO4/c1-7-5-8(2)14-10-4-3-9(15(16)17)6-11(10)18-12(14)13-7;2-1(3,4)5/h3-6H,1-2H3;(H,2,3,4,5)/q+1;/p-1