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N,N′-Diacetylchitobiose
CAS: 35061-50-8 | C16H28N2O11
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
35061-50-8
Molecular Formula:
C16H28N2O11
Molecular Mass:
424.40 g/mol
Names and Synonyms:
N,N′-Diacetylchitobiose
D-Glucose, 2-(acetylamino)-4-O-[2-(acetylamino)-2-deoxy-β-D-glucopyranosyl]-2-deoxy-
Glucopyranose, 2-acetamido-4-O-(2-acetamido-2-deoxy-β-D-glucopyranosyl)-2-deoxy-, D-
D-Glucose, 2-acetamido-4-O-(2-acetamido-2-deoxy-β-D-glucopyranosyl)-2-deoxy-
D-Glucosamine, 4-O-(2-acetamido-2-deoxy-β-D-glucopyranosyl)-N-acetyl-
2-(Acetylamino)-4-O-[2-(acetylamino)-2-deoxy-β-D-glucopyranosyl]-2-deoxy-D-glucose
N,N′-Diacetylchitobiose
Chitobiose, N,N′-diacetyl-
Bis(N-acetyl)chitobiose
Di-N-acetylchitobiose
N,N′-Diacetyl-D-chitobiose
Di-N-acetyl-D-chitobiose
Chitobiose diacetate
N-acetylchitobiose
N′,N′′-Diacetylchitobiose
Identifiers:
SMILES:
CC(O)=N[C@H]1[C@H](O[C@@H]([C@H](O)[C@H](C=O)N=C(C)O)[C@H](O)CO)O[C@H](CO)[C@@H](O)[C@@H]1O
InChI:
InChI=1S/C16H28N2O11/c1-6(22)17-8(3-19)12(25)15(9(24)4-20)29-16-11(18-7(2)23)14(27)13(26)10(5-21)28-16/h3,8-16,20-21,24-27H,4-5H2,1-2H3,(H,17,22)(H,18,23)/t8-,9+,10+,11+,12+,13+,14+,15+,16-/m0/s1
Key Properties
Melting Point
>185 °C (decomp)
CAS Common Chemistry
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 | 424.40 g/mol | CAS Common Chemistry |
| 424.40300000000013 g/mol | RDKit | |
| 424.1693097159999 g/mol | RDKit | |
| Canonical SMILES | O=CC(NC(=O)C)C(O)C(OC1OC(CO)C(O)C(O)C1NC(=O)C)C(O)CO | CAS Common Chemistry |
| InChI | InChI=1S/C16H28N2O11/c1-6(22)17-8(3-19)12(25)15(9(24)4-20)29-16-11(18-7(2)23)14(27)13(26)10(5-21)28-16/h3,8-16,20-21,24-27H,4-5H2,1-2H3,(H,17,22)(H,18,23)/t8-,9+,10+,11+,12+,13+,14+,15+,16-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PLJAKLUDUPBLGD-VLWZLFBZSA-N | CAS Common Chemistry |
| Melting Point | >185 °C (decomp) | CAS Common Chemistry |
| Name | N,N′-Diacetylchitobiose | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 222.08999999999995 Ų | RDKit |
| LogP | -3.5863999999999963 | RDKit |
| Molar Refractivity | 96.84840000000003 | RDKit |
