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Molecule
Dodecylguanidine Hydrochloride
CAS: 13590-97-1 · C13H30ClN3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13590-97-1
- Molecular Formula
- C13H30ClN3
- Molecular Mass
- 263.86 g/mol
Identifiers
CAS Registry Number
13590-97-1
SMILES
CCCCCCCCCCCCNC(=N)N.Cl
InChI Key
CGMKPKRNUNDACU-UHFFFAOYSA-N
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
Names and Synonyms
- Dodecylguanidine Hydrochloride Common Name
- Guanidine, N-dodecyl-, hydrochloride (1:1) Synonym
- Guanidine, dodecyl-, monohydrochloride Synonym
- Dodecylguanidine hydrochloride Synonym
- N-Dodecylguanidine hydrochloride Synonym
- Metasol DGH Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 263.86 g/mol | CAS Common Chemistry |
| 263.85699999999997 g/mol | RDKit | |
| 263.857 g/mol | RDKit | |
| 263.854 g/mol | chempirical lib | |
| 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 |
| 61.9 Ų | RDKit | |
| LogP | 3.8121700000000014 | RDKit |
| 3.8122 | RDKit | |
| Molar Refractivity | 79.00880000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9231 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 263.21282564 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| 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.
External Resources
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MW = 263.86 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H30ClN3.
