ethyl 3-[[3-[4-[(1-oxidanylpyridin-1-ium-2-yl)amino]butoxy]phenyl]sulfonylamino]hex-5-ynoate

Systemtic Name: ethyl 3-[[3-[4-[(1-oxidanylpyridin-1-ium-2-yl)amino]butoxy]phenyl]sulfonylamino]hex-5-ynoate Openeye Name: ethyl 3-[[3-[4-[(1-hydroxypyridin-1-ium-2-yl)amino]butoxy]phenyl]sulfonylamino]hex-5-ynoate CAS Name: 3-[[3-[4-[(1-hydroxy-2-pyridin-1-iumyl)amino]butoxy]phenyl]sulfonylamino]-5-hexynoic acid ethyl ester IUPAC Name: ethyl 3-[[3-[4-[(1-hydroxypyridin-1-ium-2-yl)amino]butoxy]phenyl]sulfonylamino]hex-5-ynoate Traditional Name: 3-[[3-[4-[(1-hydroxypyridin-1-ium-2-yl)amino]butoxy]phenyl]sulfonylamino]hex-5-ynoic acid ethyl ester Formula: C23H30N3O6S+ MolecularWeight: 476.5658

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H29N3O6S/c1-3-10-19(17-23(27)31-4-2)25-33(29,30)21-12-9-11-20(18-21)32-16-8-6-14-24-22-13-5-7-15-26(22)28/h1,5,7,9,11-13,15,18-19,25,28H,4,6,8,10,14,16-17H2,2H3/p+1