methyl 4-[[4,6-bis(azanyl)pyrimidine-1,3-diium-2-yl]sulfanylmethyl]benzoate

Systemtic Name: methyl 4-[[4,6-bis(azanyl)pyrimidine-1,3-diium-2-yl]sulfanylmethyl]benzoate Openeye Name: methyl 4-[(4,6-diaminopyrimidine-1,3-diium-2-yl)sulfanylmethyl]benzoate CAS Name: 4-[[(4,6-diamino-2-pyrimidine-1,3-diiumyl)thio]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[(4,6-diaminopyrimidine-1,3-diium-2-yl)sulfanylmethyl]benzoate Traditional Name: 4-[[(4,6-diaminopyrimidine-1,3-diium-2-yl)thio]methyl]benzoic acid methyl ester Formula: C13H16N4O2S+2 MolecularWeight: 292.35674

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)CSC2=[NH+]C(=CC(=[NH+]2)N)N

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)CSC2=[NH+]C(=CC(=[NH+]2)N)N

InChI

InChI=1S/C13H14N4O2S/c1-19-12(18)9-4-2-8(3-5-9)7-20-13-16-10(14)6-11(15)17-13/h2-6H,7H2,1H3,(H4,14,15,16,17)/p+2