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Cy5-N3

CAT: 0127-BUP00573-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP00573-01Size:1 mg
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CAS Number
1621101-43-6
Synonyms
Sulfo-Cyanine5-azide
Purity
=95%
Smiles
CC[N+]1=C(\C=C\C=C\C=C2\N(CCCCCC(=O)NCCCN=[N+]=[N-])c3ccc(cc3C2(C)C)S(O)(=O)=O)C(C)(C)c2cc(ccc12)S([O-])(=O)=O

Chemical Information

(2E)-2-[(2E,4E)-5-[1-[6-(3-azidopropylamino)-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CAS Number1621101-43-6
PubChem CID118986650
IUPAC Name(2E)-2-[(2E,4E)-5-[1-[6-(3-azidopropylamino)-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
Molecular FormulaC36H46N6O7S2
Molecular Weight738.9
XLogP5.6
Topological Polar Surface Area178
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count15
Heavy Atom Count51
Formal Charge0
Complexity1640
SMILES
CCN\1C2=C(C=C(C=C2)S(=O)(=O)[O-])C(/C1=C\C=C\C=C\C3=[N+](C4=C(C3(C)C)C=C(C=C4)S(=O)(=O)O)CCCCCC(=O)NCCCN=[N+]=[N-])(C)C
InChI
InChI=1S/C36H46N6O7S2/c1-6-41-30-19-17-26(50(44,45)46)24-28(30)35(2,3)32(41)14-9-7-10-15-33-36(4,5)29-25-27(51(47,48)49)18-20-31(29)42(33)23-12-8-11-16-34(43)38-21-13-22-39-40-37/h7,9-10,14-15,17-20,24-25H,6,8,11-13,16,21-23H2,1-5H3,(H2-,38,43,44,45,46,47,48,49)
InChIKey
LSISYTNZXRYXJU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (2E)-2-[(2E,4E)-5-[1-[6-(3-azidopropylamino)-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CAS: 1621101-43-6
CID: 118986650
Formula: C36H46N6O7S2
MW: 738.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight738.9
XLogP35.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count15
Exact Mass738.28694017
Monoisotopic Mass738.28694017
Topological Polar Surface Area178 Ų
Heavy Atom Count51
Formal Charge0
Complexity1640
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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HY-D0832-01CY5-N3
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