ethyl 4-[[3-[5-(aminomethyl)-1-ethylsulfonyl-2H-pyridin-1-ium-1-yl]phenyl]-oxidanyl-methyl]benzoate

Systemtic Name: ethyl 4-[[3-[5-(aminomethyl)-1-ethylsulfonyl-2H-pyridin-1-ium-1-yl]phenyl]-oxidanyl-methyl]benzoate Openeye Name: ethyl 4-[[3-[5-(aminomethyl)-1-ethylsulfonyl-2H-pyridin-1-ium-1-yl]phenyl]-hydroxy-methyl]benzoate CAS Name: 4-[[3-[5-(aminomethyl)-1-ethylsulfonyl-2H-pyridin-1-ium-1-yl]phenyl]-hydroxymethyl]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[3-[5-(aminomethyl)-1-ethylsulfonyl-2H-pyridin-1-ium-1-yl]phenyl]-hydroxymethyl]benzoate Traditional Name: 4-[[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=C(C=C1)C(C2=CC(=CC=C2)[N+]3(CC=CC(=C3)CN)S(=O)(=O)CC)O

Isomeric SMILES

CCOC(=O)C1=CC=C(C=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)20-12-10-19(11-13-20)23(27)21-8-5-9-22(15-21)26(32(29,30)4-2)14-6-7-18(16-25)17-26/h5-13,15,17,23,27H,3-4,14,16,25H2,1-2H3/q+1