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Molecule
17-Amino-10-Oxo-3,6,12,15-Tetraoxa-9-Azaheptadecanoic Acid
CAS: 1143516-05-5 · C12H24N2O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1143516-05-5
- Molecular Formula
- C12H24N2O7
- Molecular Mass
- 308.33 g/mol
Identifiers
CAS Registry Number
1143516-05-5
SMILES
NCCOCCOCC(O)=NCCOCCOCC(=O)O
InChI Key
YQZVQKYXWPIKIX-UHFFFAOYSA-N
InChI
InChI=1S/C12H24N2O7/c13-1-3-18-5-7-20-9-11(15)14-2-4-19-6-8-21-10-12(16)17/h1-10,13H2,(H,14,15)(H,16,17)
Names and Synonyms
- 17-Amino-10-Oxo-3,6,12,15-Tetraoxa-9-Azaheptadecanoic Acid Synonym
- 3,6,12,15-Tetraoxa-9-azaheptadecanoic acid, 17-amino-10-oxo- Synonym
- 17-Amino-10-oxo-3,6,12,15-tetraoxa-9-azaheptadecanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 308.33 g/mol | CAS Common Chemistry |
| 308.331 g/mol | RDKit | |
| Canonical SMILES | O=C(O)COCCOCCNC(=O)COCCOCCN | CAS Common Chemistry |
| InChI | InChI=1S/C12H24N2O7/c13-1-3-18-5-7-20-9-11(15)14-2-4-19-6-8-21-10-12(16)17/h1-10,13H2,(H,14,15)(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=YQZVQKYXWPIKIX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 17-Amino-10-oxo-3,6,12,15-tetraoxa-9-azaheptadecanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 15 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 132.83 Ų | RDKit |
| LogP | -0.9473999999999962 | RDKit |
| -0.9474 | RDKit | |
| Molar Refractivity | 74.89700000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 308.158351108 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 308.33 g/mol. Edit any field — others recompute live.
