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Molecule
Polyaminopropyl Biguanide
CAS: 133029-32-0 · C5H14N6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 133029-32-0
- Molecular Formula
- C5H14N6
- Molecular Mass
- 158.21 g/mol
Identifiers
CAS Registry Number
133029-32-0
SMILES
N=C(N)NC(=N)NCCCN
InChI Key
XKFDVLUHBRJZQF-UHFFFAOYSA-N
InChI
InChI=1S/C5H14N6/c6-2-1-3-10-5(9)11-4(7)8/h1-3,6H2,(H6,7,8,9,10,11)
Names and Synonyms
- Polyaminopropyl Biguanide Synonym
- Imidodicarbonimidic diamide, N-(3-aminopropyl)-, homopolymer Synonym
- Polyaminopropyl biguanide Synonym
- Polyamine-propyl-biguanidine Synonym
- Acticide PHB 20 Synonym
- PG 2198 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.21 g/mol | CAS Common Chemistry |
| 158.20899999999997 g/mol | RDKit | |
| 158.209 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Polyaminopropyl_biguanide | CAS Common Chemistry |
| Canonical SMILES | N=C(N)NC(=N)NCCCN | CAS Common Chemistry |
| InChI | InChI=1S/C5H14N6/c6-2-1-3-10-5(9)11-4(7)8/h1-3,6H2,(H6,7,8,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=XKFDVLUHBRJZQF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Polyaminopropyl biguanide | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 123.8 Ų | RDKit |
| LogP | -1.6573599999999988 | RDKit |
| -1.6574 | RDKit | |
| Molar Refractivity | 44.45060000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 158.12799444799998 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 = 158.21 g/mol. Edit any field — others recompute live.
