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Plerixafor
CAS: 110078-46-1 | C28H54N8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
110078-46-1
Molecular Formula:
C28H54N8
Molecular Mass:
502.80 g/mol
Names and Synonyms:
Plerixafor
1,4,8,11-Tetraazacyclotetradecane, 1,1′-[1,4-phenylenebis(methylene)]bis-
1,1′-[1,4-Phenylenebis(methylene)]bis[1,4,8,11-tetraazacyclotetradecane]
Plerixafor
Mozobil
JKL 169
1,1′-Xylyl bis-1.4,8,11 tetraaza cyclotetradecane
AMD 3100
SDZ SID 791
JM 3100
1-[[4-(1,4,8,11-Tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
Identifiers:
SMILES:
c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1
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
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 | 502.80 g/mol | CAS Common Chemistry |
| 502.7960000000004 g/mol | RDKit | |
| 502.44714372800007 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 |
| LogP | 0.41580000000000644 | RDKit |
| Molar Refractivity | 152.68219999999985 | RDKit |
