methyl 3-[1-(4-carbamimidoylphenyl)-4-cyclohexyl-5-oxidanylidene-1,2,4-triazol-4-ium-4-yl]propanoate hydrochloride

Systemtic Name: methyl 3-[1-(4-carbamimidoylphenyl)-4-cyclohexyl-5-oxidanylidene-1,2,4-triazol-4-ium-4-yl]propanoate hydrochloride Openeye Name: methyl 3-[1-(4-carbamimidoylphenyl)-4-cyclohexyl-5-oxo-1,2,4-triazol-4-ium-4-yl]propanoate hydrochloride CAS Name: 3-[1-(4-carbamimidoylphenyl)-4-cyclohexyl-5-oxo-1,2,4-triazol-4-ium-4-yl]propanoic acid methyl ester hydrochloride IUPAC Name: methyl 3-[1-(4-carbamimidoylphenyl)-4-cyclohexyl-5-oxo-1,2,4-triazol-4-ium-4-yl]propanoate hydrochloride Traditional Name: 3-[1-(4-amidinophenyl)-4-cyclohexyl-5-keto-1,2,4-triazol-4-ium-4-yl]propionic acid methyl ester hydrochloride Formula: C19H27ClN5O3+ MolecularWeight: 408.90238

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CC[N+]1(C=NN(C1=O)C2=CC=C(C=C2)C(=N)N)C3CCCCC3.Cl

Isomeric SMILES

COC(=O)CC[N+]1(C=NN(C1=O)C2=CC=C(C=C2)C(=N)N)C3CCCCC3.Cl

InChI

InChI=1S/C19H26N5O3.ClH/c1-27-17(25)11-12-24(16-5-3-2-4-6-16)13-22-23(19(24)26)15-9-7-14(8-10-15)18(20)21;/h7-10,13,16H,2-6,11-12H2,1H3,(H3,20,21);1H/q+1;