Back to Search
Molecule
6-Deoxy-6-Azido-Β-Cyclodextrin
CAS: 98169-85-8 · C42H69N3O34
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 98169-85-8
- Molecular Formula
- C42H69N3O34
- Molecular Mass
- 1160.00 g/mol
Identifiers
CAS Registry Number
98169-85-8
SMILES
[N-]=[N+]=NC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO
InChI Key
CNXCXSMYMLPAMS-FOUAGVGXSA-N
InChI
InChI=1S/C42H69N3O34/c43-45-44-1-8-29-15(52)22(59)36(66-8)74-30-9(2-46)68-38(24(61)17(30)54)76-32-11(4-48)70-40(26(63)19(32)56)78-34-13(6-50)72-42(28(65)21(34)58)79-35-14(7-51)71-41(27(64)20(35)57)77-33-12(5-49)69-39(25(62)18(33)55)75-31-10(3-47)67-37(73-29)23(60)16(31)53/h8-42,46-65H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m1/s1
Names and Synonyms
- 6-Deoxy-6-Azido-Β-Cyclodextrin Systematic Name
- β-Cyclodextrin, 6A-azido-6A-deoxy- Synonym
- 2,4,7,9,12,14,17,19,22,24,27,29,32,34-Tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane, β-cyclodextrin deriv. Synonym
- 6A-Azido-6A-deoxy-β-cyclodextrin Synonym
- 6-Azido-6-deoxycyclomaltoheptaose Synonym
- 6-Deoxy-6-azido-β-cyclodextrin Synonym
- Mono-6-deoxy-6-azido-β-cyclodextrin Synonym
- 6-Monoazido-β-cyclodextrin Synonym
- Mono(6-azido-6-desoxy)-β-cyclodextrin Synonym
- 6-Monoazido-6-deoxy-β-cyclodextrin Synonym
- Mono-6A-azido-β-cyclodextrin Synonym
- 6-Monoazido-6-monodeoxy-β-cyclodextrin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 1160.00 g/mol | CAS Common Chemistry |
| 1160.0010000000009 g/mol | RDKit | |
| 1160.001 g/mol | RDKit | |
| Canonical SMILES | [N-]=[N+]=NCC1OC2OC3C(O)C(O)C(OC3CO)OC4C(O)C(O)C(OC4CO)OC5C(O)C(O)C(OC5CO)OC6C(O)C(O)C(OC6CO)OC7C(O)C(O)C(OC7CO)OC8C(O)C(O)C(OC8CO)OC1C(O)C2O | CAS Common Chemistry |
| InChI | InChI=1S/C42H69N3O34/c43-45-44-1-8-29-15(52)22(59)36(66-8)74-30-9(2-46)68-38(24(61)17(30)54)76-32-11(4-48)70-40(26(63)19(32)56)78-34-13(6-50)72-42(28(65)21(34)58)79-35-14(7-51)71-41(27(64)20(35)57)77-33-12(5-49)69-39(25(62)18(33)55)75-31-10(3-47)67-37(73-29)23(60)16(31)53/h8-42,46-65H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CNXCXSMYMLPAMS-FOUAGVGXSA-N | CAS Common Chemistry |
| Melting Point | 205 °C (decomp) | CAS Common Chemistry |
| Name | 6-Deoxy-6-azido-β-cyclodextrin | CAS Common Chemistry |
| Heavy Atom Count | 79 | RDKit |
| Hydrogen Bond Acceptors | 35 | RDKit |
| Hydrogen Bond Donors | 20 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 582.5800000000003 Ų | RDKit |
| 582.58 Ų | RDKit | |
| 582.33 Ų | chempirical lib | |
| LogP | -13.91260000000003 | RDKit |
| -13.9126 | RDKit | |
| Molar Refractivity | 235.36099999999962 cm³/mol | RDKit |
| Ring Count | 21 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 1159.3762462880002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 1160.00 g/mol. Edit any field — others recompute live.
