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N,N′-Diallyltartardiamide
CAS: 58477-85-3 | C10H16N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
58477-85-3
Molecular Formula:
C10H16N2O4
Molecular Mass:
228.25 g/mol
Names and Synonyms:
N,N′-Diallyltartardiamide
Butanediamide, 2,3-dihydroxy-N1,N4-di-2-propen-1-yl-, (2R,3R)-
Butanediamide, 2,3-dihydroxy-N,N′-di-2-propenyl-, [R-(R*,R*)]-
Butanediamide, 2,3-dihydroxy-N,N′-di-2-propenyl-, (2R,3R)-
(2R,3R)-2,3-Dihydroxy-N1,N4-di-2-propen-1-ylbutanediamide
N,N′-Diallyltartardiamide
N,N′-Diallyl-L-tartardiamide
(+)-N,N′-Diallyltartardiamide
(+)-N,N′-Diallyltartramide
N,N′-Diallyltartramide
Identifiers:
SMILES:
C=CCN=C(O)[C@H](O)[C@@H](O)C(O)=NCC=C
InChI:
InChI=1S/C10H16N2O4/c1-3-5-11-9(15)7(13)8(14)10(16)12-6-4-2/h3-4,7-8,13-14H,1-2,5-6H2,(H,11,15)(H,12,16)/t7-,8-/m1/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.25 g/mol | CAS Common Chemistry |
| 228.24799999999996 g/mol | RDKit | |
| 228.111006992 g/mol | RDKit | |
| Canonical SMILES | O=C(NCC=C)C(O)C(O)C(=O)NCC=C | CAS Common Chemistry |
| InChI | InChI=1S/C10H16N2O4/c1-3-5-11-9(15)7(13)8(14)10(16)12-6-4-2/h3-4,7-8,13-14H,1-2,5-6H2,(H,11,15)(H,12,16)/t7-,8-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZRKLEAHGBNDKHM-HTQZYQBOSA-N | CAS Common Chemistry |
| Name | N,N′-Diallyltartardiamide | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 105.64000000000001 Ų | RDKit |
| LogP | -0.006800000000000361 | RDKit |
| Molar Refractivity | 62.26920000000002 | RDKit |
