ethyl 2-[2-azanyl-3-[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-5-oxidanylidene-4H-imidazol-1-ium-1-yl]ethanoate

Systemtic Name: ethyl 2-[2-azanyl-3-[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-5-oxidanylidene-4H-imidazol-1-ium-1-yl]ethanoate Openeye Name: ethyl 2-[2-amino-3-[4-(isopropylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]-5-oxo-4H-imidazol-1-ium-1-yl]acetate CAS Name: 2-[2-amino-3-[4-(methylthio)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-5-oxo-4H-imidazol-1-ium-1-yl]acetic acid ethyl ester IUPAC Name: ethyl 2-[2-amino-3-[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-5-oxo-4H-imidazol-1-ium-1-yl]acetate Traditional Name: 2-[2-amino-3-[4-(isopropylamino)-6-(methylthio)-s-triazin-2-yl]-5-keto-2-imidazolin-1-ium-1-yl]acetic acid ethyl ester Formula: C14H22N7O3S+ MolecularWeight: 368.43458

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C[N+]1=C(N(CC1=O)C2=NC(=NC(=N2)SC)NC(C)C)N

Isomeric SMILES

CCOC(=O)C[N+]1=C(N(CC1=O)C2=NC(=NC(=N2)SC)NC(C)C)N

InChI

InChI=1S/C14H21N7O3S/c1-5-24-10(23)7-20-9(22)6-21(11(20)15)13-17-12(16-8(2)3)18-14(19-13)25-4/h8,15H,5-7H2,1-4H3,(H,16,17,18,19)/p+1