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Molecule
1-(9H-Fluoren-9-Ylmethyl) 5,8,11,14,17,20,23,26-Octaoxa-2-Azanonacosanedioate
CAS: 756526-02-0 · C34H49NO12
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 756526-02-0
- Molecular Formula
- C34H49NO12
- Molecular Mass
- 663.76 g/mol
Identifiers
CAS Registry Number
756526-02-0
SMILES
O=C(O)CCOCCOCCOCCOCCOCCOCCOCCOCCN=C(O)OCC1c2ccccc2-c2ccccc21
InChI Key
VYXGUCLTEWCVRY-UHFFFAOYSA-N
InChI
InChI=1S/C34H49NO12/c36-33(37)9-11-39-13-15-41-17-19-43-21-23-45-25-26-46-24-22-44-20-18-42-16-14-40-12-10-35-34(38)47-27-32-30-7-3-1-5-28(30)29-6-2-4-8-31(29)32/h1-8,32H,9-27H2,(H,35,38)(H,36,37)
Names and Synonyms
- 1-(9H-Fluoren-9-Ylmethyl) 5,8,11,14,17,20,23,26-Octaoxa-2-Azanonacosanedioate Systematic Name
- 5,8,11,14,17,20,23,26-Octaoxa-2-azanonacosanedioic acid, 1-(9H-fluoren-9-ylmethyl) ester Synonym
- 1-(9H-Fluoren-9-ylmethyl) 5,8,11,14,17,20,23,26-octaoxa-2-azanonacosanedioate Synonym
- 1-([[(9H-Fluoren-9-yl)methoxy]carbonyl]amino)-3,6,9,12,15,18,21,24-octaoxaheptacosan-27-oic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 663.76 g/mol | CAS Common Chemistry |
| 663.7610000000004 g/mol | RDKit | |
| 663.761 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OCC1C=2C=CC=CC2C=3C=CC=CC31 | CAS Common Chemistry |
| InChI | InChI=1S/C34H49NO12/c36-33(37)9-11-39-13-15-41-17-19-43-21-23-45-25-26-46-24-22-44-20-18-42-16-14-40-12-10-35-34(38)47-27-32-30-7-3-1-5-28(30)29-6-2-4-8-31(29)32/h1-8,32H,9-27H2,(H,35,38)(H,36,37) | CAS Common Chemistry |
| InChI Key | InChIKey=VYXGUCLTEWCVRY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(9H-Fluoren-9-ylmethyl) 5,8,11,14,17,20,23,26-octaoxa-2-azanonacosanedioate | CAS Common Chemistry |
| Heavy Atom Count | 47 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 29 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 152.96 Ų | RDKit |
| LogP | 3.337000000000006 | RDKit |
| 3.337 | RDKit | |
| Molar Refractivity | 173.40859999999947 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5882 | RDKit |
| 0.59 | chempirical lib | |
| Exact Mass | 663.3254760079999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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 = 663.76 g/mol. Edit any field — others recompute live.
