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Molecule
1,1′-[1,4-Phenylenebis(Methylene)]Bis[1,4,8,11-Tetraazacyclotetradecane] Hydrochloride (1:8)
CAS: 155148-31-5 · C28H62Cl8N8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 155148-31-5
- Molecular Formula
- C28H62Cl8N8
- Molecular Mass
- 794.48 g/mol
Identifiers
CAS Registry Number
155148-31-5
SMILES
Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl.c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1
InChI Key
UEUPDYPUTTUXLJ-UHFFFAOYSA-N
InChI
InChI=1S/C28H54N8.8ClH/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;8*1H
Names and Synonyms
- 1,1′-[1,4-Phenylenebis(Methylene)]Bis[1,4,8,11-Tetraazacyclotetradecane] Hydrochloride (1:8) Synonym
- 1,4,8,11-Tetraazacyclotetradecane, 1,1′-[1,4-phenylenebis(methylene)]bis-, hydrochloride (1:8) Synonym
- 1,4,8,11-Tetraazacyclotetradecane, 1,1′-[1,4-phenylenebis(methylene)]bis-, octahydrochloride Synonym
- 1,1′-[1,4-Phenylenebis(methylene)]bis[1,4,8,11-tetraazacyclotetradecane] hydrochloride (1:8) Synonym
- JM 3100 Synonym
- SID 791 Synonym
- AMD 3100 Synonym
- Plerixafore 8HCl Synonym
- AMD 3100 octahydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 794.48 g/mol | CAS Common Chemistry |
| 794.4839999999995 g/mol | RDKit | |
| 794.484 g/mol | RDKit | |
| 794.46 g/mol | chempirical lib | |
| Canonical SMILES | Cl.C=1C=C(C=CC1CN2CCNCCCNCCNCCC2)CN3CCNCCCNCCNCCC3 | CAS Common Chemistry |
| InChI | InChI=1S/C28H54N8.8ClH/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;8*1H | CAS Common Chemistry |
| InChI Key | InChIKey=UEUPDYPUTTUXLJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1′-[1,4-Phenylenebis(methylene)]bis[1,4,8,11-tetraazacyclotetradecane] hydrochloride (1:8) | CAS Common Chemistry |
| Heavy Atom Count | 44 | 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 | 3.790200000000003 | RDKit |
| 3.7902 | RDKit | |
| Molar Refractivity | 210.66619999999955 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7857 | RDKit |
| 0.79 | chempirical lib | |
| Exact Mass | 790.260565424 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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| 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 = 794.48 g/mol. Edit any field — others recompute live.
