methyl 4-[[(3S)-3-(4-piperidin-1-ylcarbonyl-1,2,3-triazol-1-yl)piperidin-1-ium-1-yl]methyl]benzoate

Systemtic Name: methyl 4-[[(3S)-3-(4-piperidin-1-ylcarbonyl-1,2,3-triazol-1-yl)piperidin-1-ium-1-yl]methyl]benzoate Openeye Name: methyl 4-[[(3S)-3-[4-(piperidine-1-carbonyl)triazol-1-yl]piperidin-1-ium-1-yl]methyl]benzoate CAS Name: 4-[[(3S)-3-[4-[oxo(1-piperidinyl)methyl]-1-triazolyl]-1-piperidin-1-iumyl]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[(3S)-3-[4-(piperidine-1-carbonyl)triazol-1-yl]piperidin-1-ium-1-yl]methyl]benzoate Traditional Name: 4-[[(3S)-3-[4-(piperidine-1-carbonyl)triazol-1-yl]piperidin-1-ium-1-yl]methyl]benzoic acid methyl ester Formula: C22H30N5O3+ MolecularWeight: 412.5053

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)C[NH+]2CCCC(C2)N3C=C(N=N3)C(=O)N4CCCCC4

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)C[NH+]2CCC[C@@H](C2)N3C=C(N=N3)C(=O)N4CCCCC4

InChI

InChI=1S/C22H29N5O3/c1-30-22(29)18-9-7-17(8-10-18)14-25-11-5-6-19(15-25)27-16-20(23-24-27)21(28)26-12-3-2-4-13-26/h7-10,16,19H,2-6,11-15H2,1H3/p+1/t19-/m0/s1