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Cy7 DBCO

CAT: 0127-BIPG1933-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BIPG1933-02Size:5 mg
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CAS Number
2692677-77-1
Purity
≥95%
Smiles
CC1 (C2=CC=CC=C2[N+] (=C1C=CC3=CC (=CC=C4C (C5=CC=CC=C5N4CCCCCC (=O) NCCCCCC (=O) N6CC7=CC=CC=C7C#CC8=CC=CC=C86) (C) C) CCC3) C) C.F[P-] (F) (F) (F) (F) F

Chemical Information

Cyanine7 DBCO
CAS Number2692677-77-1
PubChem CID164577390
IUPAC NameN-[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexyl]-6-[3,3-dimethyl-2-[2-[3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indol-1-yl]hexanamide hexafluorophosphate
Molecular FormulaC58H65F6N4O2P
Molecular Weight995.1
Topological Polar Surface Area55.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count15
Heavy Atom Count71
Formal Charge0
Complexity1940
SMILES
CC1(C2=CC=CC=C2[N+](=C1C=CC3=CC(=CC=C4C(C5=CC=CC=C5N4CCCCCC(=O)NCCCCCC(=O)N6CC7=CC=CC=C7C#CC8=CC=CC=C86)(C)C)CCC3)C)C.F[P-](F)(F)(F)(F)F
InChI
InChI=1S/C58H64N4O2.F6P/c1-57(2)48-26-13-16-29-51(48)60(5)53(57)37-33-43-21-20-22-44(41-43)34-38-54-58(3,4)49-27-14-17-30-52(49)61(54)40-19-7-8-31-55(63)59-39-18-6-9-32-56(64)62-42-47-25-11-10-23-45(47)35-36-46-24-12-15-28-50(46)62;1-7(2,3,4,5)6/h10-17,23-30,33-34,37-38,41H,6-9,18-22,31-32,39-40,42H2,1-5H3;/q;-1/p+1
InChIKey
BCPAGJWDXBIMJR-UHFFFAOYSA-O
Chemical Structure
2D Structure
2D structure of Cyanine7 DBCO
CAS: 2692677-77-1
CID: 164577390
Formula: C58H65F6N4O2P
MW: 995.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight995.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count15
Exact Mass994.47493330
Monoisotopic Mass994.47493330
Topological Polar Surface Area55.7 Ų
Heavy Atom Count71
Formal Charge0
Complexity1940
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count3
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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