1-(4-nitrophenyl)-2-[(prop-2-enylamino)-pyrrolidin-1-ium-1-ylidene-methyl]sulfanyl-ethanone bromide

Systemtic Name: 1-(4-nitrophenyl)-2-[(prop-2-enylamino)-pyrrolidin-1-ium-1-ylidene-methyl]sulfanyl-ethanone bromide Openeye Name: 2-[(allylamino)-pyrrolidin-1-ium-1-ylidene-methyl]sulfanyl-1-(4-nitrophenyl)ethanone bromide CAS Name: 1-(4-nitrophenyl)-2-[[(prop-2-enylamino)-(1-pyrrolidin-1-iumylidene)methyl]thio]ethanone bromide IUPAC Name: 1-(4-nitrophenyl)-2-[(prop-2-enylamino)-pyrrolidin-1-ium-1-ylidenemethyl]sulfanylethanone bromide Traditional Name: 2-[[(allylamino)-pyrrolidin-1-ium-1-ylidene-methyl]thio]-1-(4-nitrophenyl)ethanone bromide Formula: C16H20BrN3O3S MolecularWeight: 414.3173

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Descriptors Computed from Structure

Canonical SMILES:

C=CCNC(=[N+]1CCCC1)SCC(=O)C2=CC=C(C=C2)[N+](=O)[O-].[Br-]

Isomeric SMILES

C=CCNC(=[N+]1CCCC1)SCC(=O)C2=CC=C(C=C2)[N+](=O)[O-].[Br-]

InChI

InChI=1S/C16H19N3O3S.BrH/c1-2-9-17-16(18-10-3-4-11-18)23-12-15(20)13-5-7-14(8-6-13)19(21)22;/h2,5-8H,1,3-4,9-12H2;1H