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CHEBI:52270 - sodium green

ChEBI IDCHEBI:52270
ChEBI Namesodium green
Stars
DefinitionA quaternary ammonium salt that is the tetrakis(N,N,N-trimethylmethammonium) salt of 5-({[4-(13-{4-[({3-carboxy-4-[(2,7-dichloro-6-hydroxy-3-oxo-3H-xanthen-9-yl)methyl]phenyl}carbonyl)amino]-2,5-bis(methyloxy)phenyl}-1,4,10-trioxa-7,13-diazacyclopentadecan-7-yl)-2-hydroxy-5-(methyloxy)phenyl]amino}carbonyl)-2-(2,7-dichloro-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid.
Last Modified5 December 2011
SubmitterInma Spiteri
DownloadsMolfile
Formula4C4H12N.C68H52Cl4N4O19
Net Charge0
Average Mass1667.573
Monoisotopic Mass1664.58588
SMILESCOc1cc(N2CCOCCOCCN(c3cc(OC)c(NC(=O)c4ccc(-c5c6cc(Cl)c(=O)cc-6oc6cc([O-])c(Cl)cc56)c(C(=O)[O-])c4)cc3OC)CCOCC2)c(OC)cc1NC(=O)c1ccc(-c2c3cc(Cl)c(=O)cc-3oc3cc([O-])c(Cl)cc23)c(C(=O)[O-])c1.C[N+](C)(C)C.C[N+](C)(C)C.C[N+](C)(C)C.C[N+](C)(C)C
InChIInChI=1S/C68H56Cl4N4O19.4C4H12N/c1-87-59-27-49(61(89-3)25-47(59)73-65(81)33-5-7-35(37(19-33)67(83)84)63-39-21-43(69)51(77)29-55(39)94-56-30-52(78)44(70)22-40(56)63)75-9-13-91-14-10-76(12-16-93-18-17-92-15-11-75)50-28-60(88-2)48(26-62(50)90-4)74-66(82)34-6-8-36(38(20-34)68(85)86)64-41-23-45(71)53(79)31-57(41)95-58-32-54(80)46(72)24-42(58)64;4*1-5(2,3)4/h5-8,19-32,77,79H,9-18H2,1-4H3,(H,73,81)(H,74,82)(H,83,84)(H,85,86);4*1-4H3/q;4*+1/p-4
InChIKeyZSOMPVKQDGLTOT-UHFFFAOYSA-J
Roles Classification
Application:
fluorochrome  A fluorescent dye used to stain biological specimens.
ChEBI Ontology
Outgoing Relation(s)
sodium green (CHEBI:52270) has role fluorochrome (CHEBI:51217)
sodium green (CHEBI:52270) is a quaternary ammonium salt (CHEBI:35273)
IUPAC Name 
tetrakis(N,N,N-trimethylmethanaminium) 5-({[4-(13-{4-[({3-carboxylato-4-[(2,7-dichloro-6-oxido-3-oxo-3H-xanthen-9-yl)methyl]phenyl}carbonyl)amino]-2,5-bis(methyloxy)phenyl}-1,4,10-trioxa-7,13-diazacyclopentadecan-7-yl)-2-hydroxy-5-(methyloxy)phenyl]amino}carbonyl)-2-(2,7-dichloro-6-oxido-3-oxo-3H-xanthen-9-yl)benzoate