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CHEBI:85172 - nintedanib(1+)

ChEBI IDCHEBI:85172
ChEBI Namenintedanib(1+)
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DefinitionAn organic cation obtained by protonation of nintedanib.
Last Modified10 March 2015
SubmitterSteve
DownloadsMolfile
FormulaH.C31H33N5O4
Net Charge+1
Average Mass540.644
Monoisotopic Mass540.26053
SMILESCOC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1.[H+]
InChIInChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38)/p+1/b29-28-
InChIKeyXZXHXSATPCNXJR-ZIADKAODSA-O
ChEBI Ontology
Outgoing Relation(s)
nintedanib(1+) (CHEBI:85172) is a organic cation (CHEBI:25697)
nintedanib(1+) (CHEBI:85172) is conjugate acid of nintedanib (CHEBI:85164)
Incoming Relation(s)
nintedanib esylate (CHEBI:85170) has part nintedanib(1+) (CHEBI:85172)
nintedanib (CHEBI:85164) is conjugate base of nintedanib(1+) (CHEBI:85172)
Synonym  Source
nintedanib cationChEBI