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Molecule
Dimethyl Pimelimidate Dihydrochloride
CAS: 58537-94-3 · C9H20Cl2N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 58537-94-3
- Molecular Formula
- C9H20Cl2N2O2
- Molecular Mass
- 259.18 g/mol
Identifiers
CAS Registry Number
58537-94-3
SMILES
COC(=N)CCCCCC(=N)OC.Cl.Cl
InChI Key
LRHXBHUTQWIZTN-UHFFFAOYSA-N
InChI
InChI=1S/C9H18N2O2.2ClH/c1-12-8(10)6-4-3-5-7-9(11)13-2;;/h10-11H,3-7H2,1-2H3;2*1H
Names and Synonyms
- Dimethyl Pimelimidate Dihydrochloride Common Name
- Heptanediimidic acid, 1,7-dimethyl ester, hydrochloride (1:2) Synonym
- Heptanediimidic acid, dimethyl ester, dihydrochloride Synonym
- Dimethyl pimelimidate dihydrochloride Synonym
- DMP Crosslinker Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 259.18 g/mol | CAS Common Chemistry |
| 259.17699999999996 g/mol | RDKit | |
| 259.177 g/mol | RDKit | |
| 259.171 g/mol | chempirical lib | |
| Canonical SMILES | Cl.N=C(OC)CCCCCC(=N)OC | CAS Common Chemistry |
| InChI | InChI=1S/C9H18N2O2.2ClH/c1-12-8(10)6-4-3-5-7-9(11)13-2;;/h10-11H,3-7H2,1-2H3;2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=LRHXBHUTQWIZTN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dimethyl pimelimidate dihydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 66.16 Ų | RDKit |
| LogP | 3.027840000000002 | RDKit |
| 3.0278 | RDKit | |
| Molar Refractivity | 67.05240000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7778 | RDKit |
| 0.78 | chempirical lib | |
| Exact Mass | 258.09018324 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 259.18 g/mol. Edit any field — others recompute live.
