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Molecule
Dioc6
CAS: 53213-82-4 · C29H37IN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 53213-82-4
- Molecular Formula
- C29H37IN2O2
- Molecular Mass
- 572.53 g/mol
Identifiers
CAS Registry Number
53213-82-4
SMILES
CCCCCCN1C(=CC=Cc2[o+]c3ccccc3n2CCCCCC)Oc2ccccc21.[I-]
InChI Key
XVLXYDXJEKLXHN-UHFFFAOYSA-M
InChI
InChI=1S/C29H37N2O2.HI/c1-3-5-7-13-22-30-24-16-9-11-18-26(24)32-28(30)20-15-21-29-31(23-14-8-6-4-2)25-17-10-12-19-27(25)33-29;/h9-12,15-21H,3-8,13-14,22-23H2,1-2H3;1H/q+1;/p-1
Names and Synonyms
- Dioc6 Synonym
- Benzoxazolium, 3-hexyl-2-[3-(3-hexyl-2(3H)-benzoxazolylidene)-1-propen-1-yl]-, iodide (1:1) Synonym
- Benzoxazolium, 3-hexyl-2-[3-(3-hexyl-2(3H)-benzoxazolylidene)-1-propenyl]-, iodide Synonym
- 3,3′-Dihexyloxacarbocyanine iodide Synonym
- NK 2280 Synonym
- DiOC6(3) Synonym
- D 273 Synonym
- Dioc6 Synonym
- 3-Hexyl-2-(3-(3-hexylbenzo[d]oxazol-2(3H)-ylidene)prop-1-en-1-yl)-3H-benzo[d]oxazol-1-ium iodide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 572.53 g/mol | CAS Common Chemistry |
| 572.5310000000004 g/mol | RDKit | |
| 572.531 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/DiOC6 | CAS Common Chemistry |
| Canonical SMILES | [I-].O1C=2C=CC=CC2N(C1=CC=CC=3OC=4C=CC=CC4[N+]3CCCCCC)CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C29H37N2O2.HI/c1-3-5-7-13-22-30-24-16-9-11-18-26(24)32-28(30)20-15-21-29-31(23-14-8-6-4-2)25-17-10-12-19-27(25)33-29;/h9-12,15-21H,3-8,13-14,22-23H2,1-2H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=XVLXYDXJEKLXHN-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Benzoxazolium, 3-hexyl-2-[3-(3-hexyl-2(3H)-benzoxazolylidene)-1-propen-1-yl]-, iodide (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 28.7 Ų | RDKit |
| LogP | 5.433600000000005 | RDKit |
| 5.4336 | RDKit | |
| Molar Refractivity | 138.42799999999994 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4138 | RDKit |
| 0.41 | chempirical lib | |
| Exact Mass | 572.189976424 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| 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 = 572.53 g/mol. Edit any field — others recompute live.
