ethyl 3-[[3-[5-(aminomethyl)-1-ethylsulfonyl-2H-pyridin-1-ium-1-yl]phenyl]-oxidanyl-methyl]benzoate

Systemtic Name: ethyl 3-[[3-[5-(aminomethyl)-1-ethylsulfonyl-2H-pyridin-1-ium-1-yl]phenyl]-oxidanyl-methyl]benzoate Openeye Name: ethyl 3-[[3-[5-(aminomethyl)-1-ethylsulfonyl-2H-pyridin-1-ium-1-yl]phenyl]-hydroxy-methyl]benzoate CAS Name: 3-[[3-[5-(aminomethyl)-1-ethylsulfonyl-2H-pyridin-1-ium-1-yl]phenyl]-hydroxymethyl]benzoic acid ethyl ester IUPAC Name: ethyl 3-[[3-[5-(aminomethyl)-1-ethylsulfonyl-2H-pyridin-1-ium-1-yl]phenyl]-hydroxymethyl]benzoate Traditional Name: 3-[[3-[5-(aminomethyl)-1-esyl-2H-pyridin-1-ium-1-yl]phenyl]-hydroxy-methyl]benzoic acid ethyl ester Formula: C24H29N2O5S+ MolecularWeight: 457.56246

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC(=CC=C1)C(C2=CC(=CC=C2)[N+]3(CC=CC(=C3)CN)S(=O)(=O)CC)O

Isomeric SMILES

CCOC(=O)C1=CC(=CC=C1)C(C2=CC(=CC=C2)[N+]3(CC=CC(=C3)CN)S(=O)(=O)CC)O

InChI

InChI=1S/C24H29N2O5S/c1-3-31-24(28)21-11-5-9-19(14-21)23(27)20-10-6-12-22(15-20)26(32(29,30)4-2)13-7-8-18(16-25)17-26/h5-12,14-15,17,23,27H,3-4,13,16,25H2,1-2H3/q+1