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

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name Ro 48-8071(1+)
ChEBI ID CHEBI:101224
Definition An organic cation obtained by protonation of the tertiary amino group of Ro 48-8071.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C23H28BrFNO2
Net Charge +1
Average Mass 449.377
Monoisotopic Mass 448.12820
InChI InChI=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
InChIKey CMYCCJYVZIMDFU-UHFFFAOYSA-O
SMILES C(=O)(C1=CC=C(C=C1F)OCCCCCC[NH+](CC=C)C)C=2C=CC(=CC2)Br
ChEBI Ontology
Outgoing 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 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 cation ChEBI
Last Modified
31 March 2016