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Cy 3 Non-Sulfonated

CAT: 0127-BUP22359-02Size: 5 mgDry Ice: NoHazardous: No
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CAS Number
146397-20-8
Synonyms
Cyanine3, Cy 3
MDL Number
MFCD28978247
Purity
≥95%
Smiles
O=S (C1=CC2=C (C=C1) N (/C (C2 (C) C) =C/C=C/C3=[N+] (C4=C (C3 (C) C) C=C (C=C4) S (=O) (O) =O) CCCCCC (ON5C (CCC5=O) =O) =O) CCCCCC (ON6C (CCC6=O) =O) =O) (O) =O

Chemical Information

Cyanine dye 3

structures of Cy3 derivatives given in first source

CAS Number146397-20-8
PubChem CID136075751
IUPAC Name1-[6-(2,5-dioxopyrrolidin-1-yl)oxyhexyl]-2-[(E,3E)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxyhexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate
Molecular FormulaC43H54N4O12S2
Molecular Weight883.0
XLogP3.8
Topological Polar Surface Area228
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count13
Rotatable Bond Count19
Heavy Atom Count61
Formal Charge0
Complexity1940
SMILES
CC1(C2=C(C=CC(=C2)S(=O)(=O)[O-])[N+](=C1/C=C/C=C/3\C(C4=C(N3CCCCCCON5C(=O)CCC5=O)C=CC(=C4)S(=O)(=O)O)(C)C)CCCCCCON6C(=O)CCC6=O)C
InChI
InChI=1S/C43H54N4O12S2/c1-42(2)32-28-30(60(52,53)54)16-18-34(32)44(24-9-5-7-11-26-58-46-38(48)20-21-39(46)49)36(42)14-13-15-37-43(3,4)33-29-31(61(55,56)57)17-19-35(33)45(37)25-10-6-8-12-27-59-47-40(50)22-23-41(47)51/h13-19,28-29H,5-12,20-27H2,1-4H3,(H-,52,53,54,55,56,57)
InChIKey
DUPPOWTYYIIKOJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Cyanine dye 3
CAS: 146397-20-8
CID: 136075751
Formula: C43H54N4O12S2
MW: 883.0
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight883.0
XLogP33.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count13
Rotatable Bond Count19
Exact Mass882.31796552
Monoisotopic Mass882.31796552
Topological Polar Surface Area228 Ų
Heavy Atom Count61
Formal Charge0
Complexity1940
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes