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Molecule
Mozobil
CAS: 110078-46-1 · C28H54N8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 110078-46-1
- Molecular Formula
- C28H54N8
- Molecular Mass
- 502.80 g/mol
Identifiers
CAS Registry Number
110078-46-1
SMILES
c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1
InChI Key
YIQPUIGJQJDJOS-UHFFFAOYSA-N
InChI
InChI=1S/C28H54N8/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36/h5-8,29-34H,1-4,9-26H2
Names and Synonyms
- Mozobil Synonym
- Plerixafor Synonym
- 1,4,8,11-Tetraazacyclotetradecane, 1,1′-[1,4-phenylenebis(methylene)]bis- Synonym
- 1,1′-[1,4-Phenylenebis(methylene)]bis[1,4,8,11-tetraazacyclotetradecane] Synonym
- Plerixafor Synonym
- JKL 169 Synonym
- 1,1′-Xylyl bis-1.4,8,11 tetraaza cyclotetradecane Synonym
- AMD 3100 Synonym
- SDZ SID 791 Synonym
- JM 3100 Synonym
- 1-[[4-(1,4,8,11-Tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 502.80 g/mol | CAS Common Chemistry |
| 502.7960000000004 g/mol | RDKit | |
| 502.796 g/mol | RDKit | |
| Canonical SMILES | C=1C=C(C=CC1CN2CCNCCCNCCNCCC2)CN3CCNCCCNCCNCCC3 | CAS Common Chemistry |
| InChI | InChI=1S/C28H54N8/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36/h5-8,29-34H,1-4,9-26H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YIQPUIGJQJDJOS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Plerixafor | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 78.66 Ų | RDKit |
| 78.2 Ų | chempirical lib | |
| LogP | 0.41580000000000644 | RDKit |
| 0.4158 | RDKit | |
| Molar Refractivity | 152.68219999999985 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7857 | RDKit |
| 0.79 | chempirical lib | |
| Exact Mass | 502.44714372800007 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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
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MW = 502.80 g/mol. Edit any field — others recompute live.
