4-methoxy-8-nitro-pyrimido[4,5-b][1,4]benzothiazepin-1-ium-6-amine

Systemtic Name: 4-methoxy-8-nitro-pyrimido[4,5-b][1,4]benzothiazepin-1-ium-6-amine Openeye Name: 4-methoxy-8-nitro-pyrimido[4,5-b][1,4]benzothiazepin-1-ium-6-amine CAS Name: 4-methoxy-8-nitro-6-pyrimido[4,5-b][1,4]benzothiazepin-1-iumamine IUPAC Name: 4-methoxy-8-nitropyrimido[4,5-b][1,4]benzothiazepin-1-ium-6-amine Traditional Name: (4-methoxy-8-nitro-pyrimido[4,5-b][1,4]benzothiazepin-1-ium-6-yl)amine Formula: C12H10N5O3S+ MolecularWeight: 304.3045

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=C2C(=[NH+]C=N1)SC3=C(C=C(C=C3)[N+](=O)[O-])C(=N2)N

Isomeric SMILES

COC1=C2C(=[NH+]C=N1)SC3=C(C=C(C=C3)[N+](=O)[O-])C(=N2)N

InChI

InChI=1S/C12H9N5O3S/c1-20-11-9-12(15-5-14-11)21-8-3-2-6(17(18)19)4-7(8)10(13)16-9/h2-5H,1H3,(H2,13,16)/p+1