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Molecule
N,N′-Diacetylchitobiose
CAS: 35061-50-8 · C16H28N2O11
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 35061-50-8
- Molecular Formula
- C16H28N2O11
- Molecular Mass
- 424.40 g/mol
Identifiers
CAS Registry Number
35061-50-8
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 Key
PLJAKLUDUPBLGD-VLWZLFBZSA-N
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
Names and Synonyms
- N,N′-Diacetylchitobiose Synonym
- D-Glucose, 2-(acetylamino)-4-O-[2-(acetylamino)-2-deoxy-β-D-glucopyranosyl]-2-deoxy- Synonym
- Glucopyranose, 2-acetamido-4-O-(2-acetamido-2-deoxy-β-D-glucopyranosyl)-2-deoxy-, D- Synonym
- D-Glucose, 2-acetamido-4-O-(2-acetamido-2-deoxy-β-D-glucopyranosyl)-2-deoxy- Synonym
- D-Glucosamine, 4-O-(2-acetamido-2-deoxy-β-D-glucopyranosyl)-N-acetyl- Synonym
- 2-(Acetylamino)-4-O-[2-(acetylamino)-2-deoxy-β-D-glucopyranosyl]-2-deoxy-D-glucose Synonym
- N,N′-Diacetylchitobiose Synonym
- Chitobiose, N,N′-diacetyl- Synonym
- Bis(N-acetyl)chitobiose Synonym
- Di-N-acetylchitobiose Synonym
- N,N′-Diacetyl-D-chitobiose Synonym
- Di-N-acetyl-D-chitobiose Synonym
- Chitobiose diacetate Synonym
- N-acetylchitobiose Synonym
- N′,N′′-Diacetylchitobiose Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 424.40 g/mol | CAS Common Chemistry |
| 424.40300000000013 g/mol | RDKit | |
| 424.403 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 |
| 222.09 Ų | RDKit | |
| LogP | -3.5863999999999963 | RDKit |
| -3.5864 | RDKit | |
| Molar Refractivity | 96.84840000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8125 | RDKit |
| 0.81 | chempirical lib | |
| Exact Mass | 424.1693097159999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
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MW = 424.40 g/mol. Edit any field — others recompute live.
