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1-(9H-Fluoren-9-Ylmethyl) 5,8,11,14,17,20-Hexaoxa-2-Azatricosanedioate
CAS: 882847-34-9 | C30H41NO10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
882847-34-9
Molecular Formula:
C30H41NO10
Molecular Mass:
575.66 g/mol
Names and Synonyms:
1-(9H-Fluoren-9-Ylmethyl) 5,8,11,14,17,20-Hexaoxa-2-Azatricosanedioate
5,8,11,14,17,20-Hexaoxa-2-azatricosanedioic acid, 1-(9H-fluoren-9-ylmethyl) ester
1-(9H-Fluoren-9-ylmethyl) 5,8,11,14,17,20-hexaoxa-2-azatricosanedioate
Identifiers:
SMILES:
O=C(O)CCOCCOCCOCCOCCOCCOCCN=C(O)OCC1c2ccccc2-c2ccccc21
InChI:
InChI=1S/C30H41NO10/c32-29(33)9-11-35-13-15-37-17-19-39-21-22-40-20-18-38-16-14-36-12-10-31-30(34)41-23-28-26-7-3-1-5-24(26)25-6-2-4-8-27(25)28/h1-8,28H,9-23H2,(H,31,34)(H,32,33)
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 | 575.66 g/mol | CAS Common Chemistry |
| 575.6550000000003 g/mol | RDKit | |
| 575.273046512 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCOCCOCCOCCOCCOCCOCCNC(=O)OCC1C=2C=CC=CC2C=3C=CC=CC31 | CAS Common Chemistry |
| InChI | InChI=1S/C30H41NO10/c32-29(33)9-11-35-13-15-37-17-19-39-21-22-40-20-18-38-16-14-36-12-10-31-30(34)41-23-28-26-7-3-1-5-24(26)25-6-2-4-8-27(25)28/h1-8,28H,9-23H2,(H,31,34)(H,32,33) | CAS Common Chemistry |
| InChI Key | InChIKey=HEGZERUHBVYZPH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(9H-Fluoren-9-ylmethyl) 5,8,11,14,17,20-hexaoxa-2-azatricosanedioate | CAS Common Chemistry |
| Heavy Atom Count | 41 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 23 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 134.50000000000003 Ų | RDKit |
| LogP | 3.3038000000000043 | RDKit |
| Molar Refractivity | 151.77059999999975 | RDKit |
