CHEBI:68630 - tetrasulfocyanine(3−)

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ChEBI Name tetrasulfocyanine(3−)
ChEBI ID CHEBI:68630
ChEBI ASCII Name tetrasulfocyanine(3-)
Definition An organosulfonate oxoanion which is the trianion obtained by the deprotonation of the sulfo groups of tetrasulfocyanine acid.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C32H35N2O12S4
Net Charge -3
Average Mass 767.88700
Monoisotopic Mass 767.10893
InChI InChI=1S/C32H38N2O12S4/c1-22(8-6-10-29-31(2,3)25-20-23(49(41,42)43)12-14-27(25)33(29)16-18-47(35,36)37)9-7-11-30-32(4,5)26-21-24(50(44,45)46)13-15-28(26)34(30)17-19-48(38,39)40/h6-15,20-21H,16-19H2,1-5H3,(H3-,35,36,37,38,39,40,41,42,43,44,45,46)/p-3
InChIKey WKWHOLCUESSZIQ-UHFFFAOYSA-K
SMILES CC(\C=C\C=C1\N(CCS([O-])(=O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O)=C/C=C/C1=[N+](CCS([O-])(=O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O
ChEBI Ontology
Outgoing tetrasulfocyanine(3−) (CHEBI:68630) is a organosulfonate oxoanion (CHEBI:33554)
tetrasulfocyanine(3−) (CHEBI:68630) is conjugate base of tetrasulfocyanine acid (CHEBI:68631)
Incoming tetrasulfocyanine (CHEBI:63639) has part tetrasulfocyanine(3−) (CHEBI:68630)
tetrasulfocyanine acid (CHEBI:68631) is conjugate acid of tetrasulfocyanine(3−) (CHEBI:68630)
IUPAC Name
2-{(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfonato-1-(2-sulfonatoethyl)-1,3-dihydro-2H-indol-2-ylidene]-4-methylhepta-1,3,5-trien-1-yl}-3,3-dimethyl-1-(2-sulfonatoethyl)-3H-indolium-5-sulfonate
Last Modified
08 October 2012