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Molecule
17-Azido-3,6,9,12,15-Pentaoxaheptadecan-1-Ol
CAS: 86770-69-6 · C12H25N3O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 86770-69-6
- Molecular Formula
- C12H25N3O6
- Molecular Mass
- 307.35 g/mol
Identifiers
CAS Registry Number
86770-69-6
SMILES
[N-]=[N+]=NCCOCCOCCOCCOCCOCCO
InChI Key
DPRULTZUGLDCPZ-UHFFFAOYSA-N
InChI
InChI=1S/C12H25N3O6/c13-15-14-1-3-17-5-7-19-9-11-21-12-10-20-8-6-18-4-2-16/h16H,1-12H2
Names and Synonyms
- 17-Azido-3,6,9,12,15-Pentaoxaheptadecan-1-Ol Systematic Name
- 3,6,9,12,15-Pentaoxaheptadecan-1-ol, 17-azido- Synonym
- 17-Azido-3,6,9,12,15-pentaoxaheptadecan-1-ol Synonym
- 3,6,9,12,15-Pentaoxa-17-azidoheptadecan-1-ol Synonym
- 2-[2-[2-[2-[2-(2-Azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 307.35 g/mol | CAS Common Chemistry |
| 307.34700000000004 g/mol | RDKit | |
| 307.347 g/mol | RDKit | |
| Canonical SMILES | [N-]=[N+]=NCCOCCOCCOCCOCCOCCO | CAS Common Chemistry |
| InChI | InChI=1S/C12H25N3O6/c13-15-14-1-3-17-5-7-19-9-11-21-12-10-20-8-6-18-4-2-16/h16H,1-12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DPRULTZUGLDCPZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 17-Azido-3,6,9,12,15-pentaoxaheptadecan-1-ol | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 17 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 115.14000000000003 Ų | RDKit |
| 115.14 Ų | RDKit | |
| 114.89 Ų | chempirical lib | |
| LogP | 0.37199999999999994 | RDKit |
| 0.372 | RDKit | |
| Molar Refractivity | 75.19380000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 307.17433552 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 |
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200 ppm
180
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| 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.
External Resources
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MW = 307.35 g/mol. Edit any field — others recompute live.
