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Cy5-DBCO

CAT: 0127-BUP21047-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP21047-02Size:5 mg
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CAS Number
1564286-24-3
Synonyms
DBCO-Sulfo-Cy5
Purity
=95%
Smiles
CC1(C)C(=CC=CC=CC2=[N+](CCCS([O-])(=O)=O)c3ccc(cc3C2(C)C)S(O)(=O)=O)N(CCCCCC(=O)NCCC(=O)N2Cc3ccccc3C#Cc3ccccc23)c2ccc(cc12)S(O)(=O)=O
Storage Conditions
Store at -20°C

Chemical Information

Sulfo-Cy5 DBCO

See also: DBCO-Cy5 (preferred).

CAS Number1564286-24-3
PubChem CID136374347
IUPAC Name1-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-2-[(1E,3E,5E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate
Molecular FormulaC52H56N4O11S3
Molecular Weight1009.2
XLogP5.8
Topological Polar Surface Area247
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count12
Rotatable Bond Count17
Heavy Atom Count70
Formal Charge0
Complexity2440
SMILES
CC1(C2=C(C=CC(=C2)S(=O)(=O)[O-])[N+](=C1/C=C/C=C/C=C/3\C(C4=C(N3CCCS(=O)(=O)O)C=CC(=C4)S(=O)(=O)O)(C)C)CCCCCC(=O)NCCC(=O)N5CC6=CC=CC=C6C#CC7=CC=CC=C75)C
InChI
InChI=1S/C52H56N4O11S3/c1-51(2)42-34-40(69(62,63)64)25-27-45(42)54(31-14-6-9-22-49(57)53-30-29-50(58)56-36-39-18-11-10-16-37(39)23-24-38-17-12-13-19-44(38)56)47(51)20-7-5-8-21-48-52(3,4)43-35-41(70(65,66)67)26-28-46(43)55(48)32-15-33-68(59,60)61/h5,7-8,10-13,16-21,25-28,34-35H,6,9,14-15,22,29-33,36H2,1-4H3,(H3-,53,57,59,60,61,62,63,64,65,66,67)
InChIKey
LQHUKJFMCCLWEL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Sulfo-Cy5 DBCO
CAS: 1564286-24-3
CID: 136374347
Formula: C52H56N4O11S3
MW: 1009.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1009.2
XLogP35.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count12
Rotatable Bond Count17
Exact Mass1008.31077214
Monoisotopic Mass1008.31077214
Topological Polar Surface Area247 Ų
Heavy Atom Count70
Formal Charge0
Complexity2440
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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