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Dimethyl Suberimidate Dihydrochloride
CAS: 34490-86-3 | C10H22Cl2N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
34490-86-3
Molecular Formula:
C10H22Cl2N2O2
Molecular Mass:
273.20 g/mol
Names and Synonyms:
Dimethyl Suberimidate Dihydrochloride
Octanediimidic acid, 1,8-dimethyl ester, hydrochloride (1:2)
Octanediimidic acid, dimethyl ester, dihydrochloride
Suberimidic acid, dimethyl ester, dihydrochloride
Dimethyl suberimidate dihydrochloride
DMS Crosslinker
Identifiers:
SMILES:
COC(=N)CCCCCCC(=N)OC.Cl.Cl
InChI:
InChI=1S/C10H20N2O2.2ClH/c1-13-9(11)7-5-3-4-6-8-10(12)14-2;;/h11-12H,3-8H2,1-2H3;2*1H
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 | 273.20 g/mol | CAS Common Chemistry |
| 273.204 g/mol | RDKit | |
| 272.105833304 g/mol | RDKit | |
| Canonical SMILES | Cl.N=C(OC)CCCCCCC(=N)OC | CAS Common Chemistry |
| InChI | InChI=1S/C10H20N2O2.2ClH/c1-13-9(11)7-5-3-4-6-8-10(12)14-2;;/h11-12H,3-8H2,1-2H3;2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=ILKCDNKCNSNFMP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dimethyl suberimidate dihydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 66.16 Ų | RDKit |
| LogP | 3.4179400000000024 | RDKit |
| Molar Refractivity | 71.66940000000002 | RDKit |
