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Dodecylguanidine Hydrochloride
CAS: 13590-97-1 | C13H30ClN3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13590-97-1
Molecular Formula:
C13H30ClN3
Molecular Mass:
263.86 g/mol
Names and Synonyms:
Dodecylguanidine Hydrochloride
Guanidine, N-dodecyl-, hydrochloride (1:1)
Guanidine, dodecyl-, monohydrochloride
Dodecylguanidine hydrochloride
N-Dodecylguanidine hydrochloride
Metasol DGH
Identifiers:
SMILES:
CCCCCCCCCCCCNC(=N)N.Cl
InChI:
InChI=1S/C13H29N3.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-16-13(14)15;/h2-12H2,1H3,(H4,14,15,16);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 | 263.86 g/mol | CAS Common Chemistry |
| 263.85699999999997 g/mol | RDKit | |
| 263.21282564 g/mol | RDKit | |
| Canonical SMILES | Cl.N=C(N)NCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C13H29N3.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-16-13(14)15;/h2-12H2,1H3,(H4,14,15,16);1H | CAS Common Chemistry |
| InChI Key | InChIKey=CGMKPKRNUNDACU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dodecylguanidine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 61.900000000000006 Ų | RDKit |
| LogP | 3.8121700000000014 | RDKit |
| Molar Refractivity | 79.00880000000004 | RDKit |
