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CY7-SE

CAT: 0013-GTR19340417-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19340417-02Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
CY7-SE
CAS Number
477908-53-5
Purity
95.83% (May vary between batches)
Molecular Weight
779.92
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(2Z)-2-[(2E,4E,6E)-7-[1-[6-(2,5-Dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CAS Number477908-53-5
PubChem CID91810959
IUPAC Name(2Z)-2-[(2E,4E,6E)-7-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
Molecular FormulaC39H45N3O10S2
Molecular Weight779.9
XLogP4.7
Topological Polar Surface Area198
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count14
Heavy Atom Count54
Formal Charge0
Complexity1800
SMILES
CCN\1C2=C(C=C(C=C2)S(=O)(=O)[O-])C(/C1=C/C=C/C=C/C=C/C3=[N+](C4=C(C3(C)C)C=C(C=C4)S(=O)(=O)O)CCCCCC(=O)ON5C(=O)CCC5=O)(C)C
InChI
InChI=1S/C39H45N3O10S2/c1-6-40-31-20-18-27(53(46,47)48)25-29(31)38(2,3)33(40)15-11-8-7-9-12-16-34-39(4,5)30-26-28(54(49,50)51)19-21-32(30)41(34)24-14-10-13-17-37(45)52-42-35(43)22-23-36(42)44/h7-9,11-12,15-16,18-21,25-26H,6,10,13-14,17,22-24H2,1-5H3,(H-,46,47,48,49,50,51)
InChIKey
ROGODJHHEBREAB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (2Z)-2-[(2E,4E,6E)-7-[1-[6-(2,5-Dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CAS: 477908-53-5
CID: 91810959
Formula: C39H45N3O10S2
MW: 779.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight779.9
XLogP34.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count14
Exact Mass779.25463699
Monoisotopic Mass779.25463699
Topological Polar Surface Area198 Ų
Heavy Atom Count54
Formal Charge0
Complexity1800
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count4
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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