EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:95360 - 3-carboxy-1-[(3-carboxy-2-oxido-1-naphthalenyl)methyl]-2-naphthalenolate 2-[2-(2,5-dimethyl-1-phenyl-3-pyrrolyl)ethyl]-N,N,1-trimethyl-6-quinolin-1-iumamine hydrate

ChEBI IDCHEBI:95360
ChEBI Name3-carboxy-1-[(3-carboxy-2-oxido-1-naphthalenyl)methyl]-2-naphthalenolate 2-[2-(2,5-dimethyl-1-phenyl-3-pyrrolyl)ethyl]-N,N,1-trimethyl-6-quinolin-1-iumamine hydrate
Stars
DownloadsMolfile
FormulaC23H14O6.2C26H30N3.H2O
Net Charge0
Average Mass1173.468
Monoisotopic Mass1172.57755
SMILESCc1cc(CCc2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1.Cc1cc(CCc2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1.O.O=C(O)c1cc2ccccc2c(Cc2c([O-])c(C(=O)O)cc3ccccc23)c1[O-]
InChIInChI=1S/2C26H30N3.C23H16O6.H2O/c2*1-19-17-21(20(2)29(19)24-9-7-6-8-10-24)11-13-23-14-12-22-18-25(27(3)4)15-16-26(22)28(23)5;24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;/h2*6-10,12,14-18H,11,13H2,1-5H3;1-10,24-25H,11H2,(H,26,27)(H,28,29);1H2/q2*+1;;/p-2
InChIKeyZUTOEUQXOJGDCJ-UHFFFAOYSA-L
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
3-carboxy-1-[(3-carboxy-2-oxido-1-naphthalenyl)methyl]-2-naphthalenolate 2-[2-(2,5-dimethyl-1-phenyl-3-pyrrolyl)ethyl]-N,N,1-trimethyl-6-quinolin-1-iumamine hydrate (CHEBI:95360) is a naphthoic acid (CHEBI:25483)
Manual XrefsDatabases
LSM-6739LINCS