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CHEBI:101224 - Ro 48-8071(1+)

ChEBI IDCHEBI:101224
ChEBI NameRo 48-8071(1+)
Stars
DefinitionAn organic cation obtained by protonation of the tertiary amino group of Ro 48-8071.
Last Modified31 March 2016
DownloadsMolfile
FormulaC23H28BrFNO2
Net Charge+1
Average Mass449.384
Monoisotopic Mass448.12820
SMILESC=CC[NH+](C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(F)c1
InChIInChI=1S/C23H27BrFNO2/c1-3-14-26(2)15-6-4-5-7-16-28-20-12-13-21(22(25)17-20)23(27)18-8-10-19(24)11-9-18/h3,8-13,17H,1,4-7,14-16H2,2H3/p+1
InChIKeyCMYCCJYVZIMDFU-UHFFFAOYSA-O
ChEBI Ontology
Outgoing Relation(s)
Ro 48-8071(1+) (CHEBI:101224) is a ammonium ion derivative (CHEBI:35274)
Ro 48-8071(1+) (CHEBI:101224) is a organic cation (CHEBI:25697)
Ro 48-8071(1+) (CHEBI:101224) is conjugate acid of Ro 48-8071 (CHEBI:101064)
Incoming Relation(s)
Ro 48-8071 fumarate (CHEBI:101097) has part Ro 48-8071(1+) (CHEBI:101224)
Ro 48-8071 (CHEBI:101064) is conjugate base of Ro 48-8071(1+) (CHEBI:101224)
IUPAC Name 
6-[4-(4-bromobenzoyl)-3-fluorophenoxy]-N-methyl-N-(prop-2-en-1-yl)hexan-1-aminium
Synonym  Source
Ro 48-8071 cationChEBI