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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
Names and Synonyms:
17-Amino-10-Oxo-3,6,12,15-Tetraoxa-9-Azaheptadecanoic Acid
3,6,12,15-Tetraoxa-9-azaheptadecanoic acid, 17-amino-10-oxo-
17-Amino-10-oxo-3,6,12,15-tetraoxa-9-azaheptadecanoic acid
Identifiers:
SMILES:
NCCOCCOCC(O)=NCCOCCOCC(=O)O
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)
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 | 308.33 g/mol | CAS Common Chemistry |
| 308.331 g/mol | RDKit | |
| 308.158351108 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 |
| Molar Refractivity | 74.89700000000003 | RDKit |
