CID 134128817
PubChem CID
134128817
Structure
Molecular Formula
Synonyms
- 442912-55-2
- Cy5.5-SE
- CID 134128817
- Sulfo-Cy5.5 NHS ester
- PD164871
Molecular Weight
1014.1 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Parent Compound
Dates
- Create:2018-05-30
- Modify:2024-12-28
Chemical Structure Depiction
Conformer generation is disallowed since too many atoms, too flexible
2-[5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1-dimethyl-8-sulfobenzo[e]indole-6-sulfonate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
InChI=1S/C45H47N3O16S4/c1-6-46-33-18-16-29-31(23-27(65(52,53)54)25-35(29)67(58,59)60)42(33)44(2,3)37(46)13-9-7-10-14-38-45(4,5)43-32-24-28(66(55,56)57)26-36(68(61,62)63)30(32)17-19-34(43)47(38)22-12-8-11-15-41(51)64-48-39(49)20-21-40(48)50/h7,9-10,13-14,16-19,23-26H,6,8,11-12,15,20-22H2,1-5H3,(H3-,52,53,54,55,56,57,58,59,60,61,62,63)
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
DOMDXTIMIZCSNC-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
CCN1C2=C(C3=C(C=C2)C(=CC(=C3)S(=O)(=O)O)S(=O)(=O)[O-])C(C1=CC=CC=CC4=[N+](C5=C(C4(C)C)C6=C(C=C5)C(=CC(=C6)S(=O)(=O)O)S(=O)(=O)O)CCCCCC(=O)ON7C(=O)CCC7=O)(C)C
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)
C45H47N3O16S4
Computed by PubChem 2.1 (PubChem release 2021.05.07)
- 442912-55-2
- Cy5.5-SE
- CID 134128817
- Sulfo-Cy5.5 NHS ester
- PD164871
- 2-((1E,3E,5E)-5-(3-(6-((2,5-dioxopyrrolidin-1-yl)oxy)-6-oxohexyl)-1,1-dimethyl-6,8-disulfo-1,3-dihydro-2H-benzo[e]indol-2-ylidene)penta-1,3-dien-1-yl)-3-ethyl-1,1-dimethyl-8-sulfo-1H-benzo[e]indol-3-ium-6-sulfonate
- 2-[5-[3-[6-(2,5-Dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1-dimethyl-8-sulfobenzo[e]indole-6-sulfonate
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
1014.1 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
4
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
17
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
15
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
1013.18391711 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
1013.18391711 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
324Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
68
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
2550
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
3
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2016.09.28)
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Same Connectivity Count
Same Parent, Connectivity Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
CONTENTS