ethyl 3-[[3-[4-[(1-oxidanylpyridin-1-ium-2-yl)amino]butoxy]phenyl]sulfonylamino]butanoate

Systemtic Name: ethyl 3-[[3-[4-[(1-oxidanylpyridin-1-ium-2-yl)amino]butoxy]phenyl]sulfonylamino]butanoate Openeye Name: ethyl 3-[[3-[4-[(1-hydroxypyridin-1-ium-2-yl)amino]butoxy]phenyl]sulfonylamino]butanoate CAS Name: 3-[[3-[4-[(1-hydroxy-2-pyridin-1-iumyl)amino]butoxy]phenyl]sulfonylamino]butanoic acid ethyl ester IUPAC Name: ethyl 3-[[3-[4-[(1-hydroxypyridin-1-ium-2-yl)amino]butoxy]phenyl]sulfonylamino]butanoate Traditional Name: 3-[[3-[4-[(1-hydroxypyridin-1-ium-2-yl)amino]butoxy]phenyl]sulfonylamino]butyric acid ethyl ester Formula: C21H30N3O6S+ MolecularWeight: 452.5444

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CC(C)NS(=O)(=O)C1=CC=CC(=C1)OCCCCNC2=CC=CC=[N+]2O

Isomeric SMILES

CCOC(=O)CC(C)NS(=O)(=O)C1=CC=CC(=C1)OCCCCNC2=CC=CC=[N+]2O

InChI

InChI=1S/C21H29N3O6S/c1-3-29-21(25)15-17(2)23-31(27,28)19-10-8-9-18(16-19)30-14-7-5-12-22-20-11-4-6-13-24(20)26/h4,6,8-11,13,16-17,23,26H,3,5,7,12,14-15H2,1-2H3/p+1