2-[1-[2-(3-aminocarbonylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium-4-yl]ethanesulfonate bromide

Systemtic Name: 2-[1-[2-(3-aminocarbonylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium-4-yl]ethanesulfonate bromide Openeye Name: 2-[1-[2-(3-carbamoylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium-4-yl]ethanesulfonate bromide CAS Name: 2-[1-[2-(3-carbamoyl-1-pyridin-1-iumyl)ethyl]-4-pyridin-1-iumyl]ethanesulfonate bromide IUPAC Name: 2-[1-[2-(3-carbamoylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium-4-yl]ethanesulfonate bromide Traditional Name: 2-[1-[2-(3-carbamoylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium-4-yl]ethanesulfonate bromide Formula: C15H18BrN3O4S MolecularWeight: 416.29012

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C[N+](=C1)CC[N+]2=CC=C(C=C2)CCS(=O)(=O)[O-])C(=O)N.[Br-]

Isomeric SMILES

C1=CC(=C[N+](=C1)CC[N+]2=CC=C(C=C2)CCS(=O)(=O)[O-])C(=O)N.[Br-]

InChI

InChI=1S/C15H17N3O4S.BrH/c16-15(19)14-2-1-6-18(12-14)10-9-17-7-3-13(4-8-17)5-11-23(20,21)22;/h1-4,6-8,12H,5,9-11H2,(H-2,16,19,20,21,22);1H