methyl 4-[[3-(pyridin-1-ium-2-ylamino)propylcarbamoylamino]methyl]benzoate

Systemtic Name: methyl 4-[[3-(pyridin-1-ium-2-ylamino)propylcarbamoylamino]methyl]benzoate Openeye Name: methyl 4-[[3-(pyridin-1-ium-2-ylamino)propylcarbamoylamino]methyl]benzoate CAS Name: 4-[[[oxo-[3-(2-pyridin-1-iumylamino)propylamino]methyl]amino]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[3-(pyridin-1-ium-2-ylamino)propylcarbamoylamino]methyl]benzoate Traditional Name: 4-[[3-(pyridin-1-ium-2-ylamino)propylcarbamoylamino]methyl]benzoic acid methyl ester Formula: C18H23N4O3+ MolecularWeight: 343.40022

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)CNC(=O)NCCCNC2=CC=CC=[NH+]2

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)CNC(=O)NCCCNC2=CC=CC=[NH+]2

InChI

InChI=1S/C18H22N4O3/c1-25-17(23)15-8-6-14(7-9-15)13-22-18(24)21-12-4-11-20-16-5-2-3-10-19-16/h2-3,5-10H,4,11-13H2,1H3,(H,19,20)(H2,21,22,24)/p+1