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Molecule
Cy5 Nhs Ester
CAS: 146368-14-1 · C37H43N3O10S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 146368-14-1
- Molecular Formula
- C37H43N3O10S2
- Molecular Mass
- 753.90 g/mol
Identifiers
CAS Registry Number
146368-14-1
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 Key
WXWLHDCCGVWTDZ-UHFFFAOYSA-N
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)
Names and Synonyms
- Cy5 Nhs Ester Common Name
- 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 Synonym
- 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 Synonym
- Cy 5.29OSu Synonym
- FluoroLink Mono Reactive Dye Cy5 Synonym
- Cy5 Synonym
- Fluorolink Cy5 Synonym
- Cy5 NHS Ester Synonym
- Cyanine 5 Synonym
- 78: PN: WO2016072662 SEQID: 78 claimed sequence Synonym
- N-Hydroxysuccinimidyl Cy5 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 753.90 g/mol | CAS Common Chemistry |
| 753.8960000000001 g/mol | RDKit | |
| 753.896 g/mol | RDKit | |
| 753.882 g/mol | chempirical lib | |
| 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 |
| 181.5 Ų | RDKit | |
| LogP | 5.195200000000005 | RDKit |
| 5.1952 | RDKit | |
| Molar Refractivity | 191.53819999999945 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4054 | RDKit |
| 0.41 | chempirical lib | |
| Exact Mass | 753.238986576 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 753.90 g/mol. Edit any field — others recompute live.
