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CalFluor 580 Azide

CAT: 0127-BIPG2227-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0127-BIPG2227-01Size:1 mg
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CAS Number
1798306-00-9
Purity
95%
Smiles
C[N+] (C) (CCCS (=O) (=O) [O-]) CCOCCOC1=CC (=C (C=C1C2=C3C=CC (=O) C=C3[Si] (C4=C2C=CC (=C4) O) (C) C) N=[N+]=[N-]) OCCOCC[N+] (C) (C) CCCS (=O) (=O) [O-]

Chemical Information

CalFluor 580 Azide
CAS Number1798306-00-9
PubChem CID134827728
IUPAC Name3-[2-[2-[4-azido-5-[2-[2-[dimethyl(3-sulfonatopropyl)azaniumyl]ethoxy]ethoxy]-2-(7-hydroxy-5,5-dimethyl-3-oxobenzo[b][1]benzosilin-10-yl)phenoxy]ethoxy]ethyl-dimethylazaniumyl]propane-1-sulfonate
Molecular FormulaC39H55N5O12S2Si
Molecular Weight878.1
Topological Polar Surface Area220
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count14
Rotatable Bond Count22
Heavy Atom Count59
Formal Charge0
Complexity1780
SMILES
C[N+](C)(CCCS(=O)(=O)[O-])CCOCCOC1=CC(=C(C=C1C2=C3C=CC(=O)C=C3[Si](C4=C2C=CC(=C4)O)(C)C)N=[N+]=[N-])OCCOCC[N+](C)(C)CCCS(=O)(=O)[O-]
InChI
InChI=1S/C39H55N5O12S2Si/c1-43(2,13-7-23-57(47,48)49)15-17-53-19-21-55-35-28-36(56-22-20-54-18-16-44(3,4)14-8-24-58(50,51)52)34(41-42-40)27-33(35)39-31-11-9-29(45)25-37(31)59(5,6)38-26-30(46)10-12-32(38)39/h9-12,25-28H,7-8,13-24H2,1-6H3,(H-2,45,46,47,48,49,50,51,52)
InChIKey
LIXHLIRZWOKDFN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of CalFluor 580 Azide
CAS: 1798306-00-9
CID: 134827728
Formula: C39H55N5O12S2Si
MW: 878.1
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight878.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count14
Rotatable Bond Count22
Exact Mass877.30579109
Monoisotopic Mass877.30579109
Topological Polar Surface Area220 Ų
Heavy Atom Count59
Formal Charge0
Complexity1780
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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