Back to Search
Cy5 Nhs Ester
CAS: 146368-14-1 | C37H43N3O10S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
146368-14-1
Molecular Formula:
C37H43N3O10S2
Molecular Mass:
753.90 g/mol
Names and Synonyms:
Cy5 Nhs Ester
3H-Indolium, 2-[5-[1-[6-[(2,5-dioxo-1-pyrrolidinyl)oxy]-6-oxohexyl]-1,3-dihydro-3,3-dimethyl-5-sulfo-2H-indol-2-ylidene]-1,3-pentadien-1-yl]-1-ethyl-3,3-dimethyl-5-sulfo-, inner salt
3H-Indolium, 2-[5-[1-[6-[(2,5-dioxo-1-pyrrolidinyl)oxy]-6-oxohexyl]-1,3-dihydro-3,3-dimethyl-5-sulfo-2H-indol-2-ylidene]-1,3-pentadienyl]-1-ethyl-3,3-dimethyl-5-sulfo-, inner salt
Cy 5.29OSu
FluoroLink Mono Reactive Dye Cy5
Cy5
Fluorolink Cy5
Cy5 NHS Ester
Cyanine 5
78: PN: WO2016072662 SEQID: 78 claimed sequence
N-Hydroxysuccinimidyl Cy5
Identifiers:
SMILES:
CCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)ON3C(=O)CCC3=O)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
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)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 753.90 g/mol | CAS Common Chemistry |
| 753.8960000000001 g/mol | RDKit | |
| 753.238986576 g/mol | RDKit | |
| Canonical SMILES | O=C(ON1C(=O)CCC1=O)CCCCCN2C3=CC=C(C=C3C(C2=CC=CC=CC4=[N+](C=5C=CC(=CC5C4(C)C)S(=O)(=O)[O-])CC)(C)C)S(=O)(=O)O | CAS Common Chemistry |
| 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) | CAS Common Chemistry |
| InChI Key | InChIKey=WXWLHDCCGVWTDZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Cy5 NHS Ester | CAS Common Chemistry |
| Heavy Atom Count | 52 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 181.49999999999997 Ų | RDKit |
| LogP | 5.195200000000005 | RDKit |
| Molar Refractivity | 191.53819999999945 | RDKit |
