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Cyanine 5, SE (Technical Grade)

CAT: 0572-TRC-C960533-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C960533-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
146368-14-1
Hazard Statement
Causes skin irritation
Smiles
CC[N+]1=C(\C=C\C=C\C=C/2\N(CCCCCC(=O)ON3C(=O)CCC3=O)c4ccc(cc4C2(C)C)S(=O)(=O)O)C(C)(C)c5cc(ccc15)S(=O)(=O)[O-]
Molecular Formula
C37 H43 N3 O10 S2
Molecular Weight
753.881
InChI
InChI=1S/C37H43N3O10S2/c1-6-38-29-18-16-25(51(44,45)46)23-27(29)36(2,3)31(38)13-9-7-10-14-32-37(4,5)28-24-26(52(47,48)49)17-19-30(28)39(32)22-12-8-11-15-35(43)50-40-33(41)20-21-34(40)42/h7,9-10,13-14,16-19,23-24H,6,8,11-12,15,20-22H2,1-5H3,(H-,44,45,46,47,48,49)
Additionnal Information
IUPAC name: 2-[(1E,3E,5E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonate
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Cy5 NHS Ester
CAS Number146368-14-1
PubChem CID126969923
IUPAC Name2-[5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
Molecular FormulaC37H43N3O10S2
Molecular Weight753.9
XLogP4
Topological Polar Surface Area198
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count13
Heavy Atom Count52
Formal Charge0
Complexity1720
SMILES
CCN1C2=C(C=C(C=C2)S(=O)(=O)[O-])C(C1=CC=CC=CC3=[N+](C4=C(C3(C)C)C=C(C=C4)S(=O)(=O)O)CCCCCC(=O)ON5C(=O)CCC5=O)(C)C
InChI
InChI=1S/C37H43N3O10S2/c1-6-38-29-18-16-25(51(44,45)46)23-27(29)36(2,3)31(38)13-9-7-10-14-32-37(4,5)28-24-26(52(47,48)49)17-19-30(28)39(32)22-12-8-11-15-35(43)50-40-33(41)20-21-34(40)42/h7,9-10,13-14,16-19,23-24H,6,8,11-12,15,20-22H2,1-5H3,(H-,44,45,46,47,48,49)
InChIKey
WXWLHDCCGVWTDZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Cy5 NHS Ester
CAS: 146368-14-1
CID: 126969923
Formula: C37H43N3O10S2
MW: 753.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight753.9
XLogP34
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count13
Exact Mass753.23898692
Monoisotopic Mass753.23898692
Topological Polar Surface Area198 Ų
Heavy Atom Count52
Formal Charge0
Complexity1720
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count3
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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