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tetrasulfocyanine(3-)

PropertiesImage
MNX_IDMNXM161528 Image of MNXM161528
referencechebi:68630
formulaC32H35N2O12S4
global charge-3
mol weight767.902
InChIKeyWKWHOLCUESSZIQ-UHFFFAOYSA-K
InChIInChI=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
SMILESCC(/C=C/C=C1/N(CCS(=O)(=O)[O-])C2=CC=C(S(=O)(=O)[O-])C=C2C1(C)C)=C\C=C\C1=[N+](CCS(=O)(=O)[O-])C2=CC=C(S(=O)(=O)[O-])C=C2C1(C)C
MNX internals
InChI (mnx)InChI=1/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) Image of MNXM161528
SMILES (mnx)[CH3:1][C:22](=[CH:8][CH:6]=[CH:10][C:29]1=[N+:33]([CH2:16][CH2:18][S:47](=[O:35])(=[O:36])[OH:37])[C:27]2=[C:25]([CH:20]=[C:23]([S:49](=[O:41])(=[O:42])[OH:43])[CH:12]=[CH:14]2)[C:31]1([CH3:2])[CH3:3])[CH:9]=[CH:7][CH:11]=[C:30]1[C:32]([CH3:4])([CH3:5])[C:26]2=[C:28]([CH:15]=[CH:13][C:24]([S:50](=[O:44])(=[O:45])[O-:46])=[CH:21]2)[N:34]1[CH2:17][CH2:19][S:48]([OH:38])(=[O:39])=[O:40]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)0
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:68630
chebi:68630
WKWHOLCUESSZIQ-UHFFFAOYSA-K
tetrasulfocyanine(3-)
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

CHEBI:68631
chebi:68631
WKWHOLCUESSZIQ-UHFFFAOYSA-N
tetrasulfocyanine acid
2-(2-{(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)-1,3-dihydro-2H-indol-2-ylidene]-4-methylhepta-1,3,5-trien-1-yl}-3,3-dimethyl-5-sulfo-3H-indolium-1-yl)ethanesulfonate