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Molecule
Polyquaternium 1
CAS: 75345-27-6 · C22H48N3O6+3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 75345-27-6
- Molecular Formula
- C22H48N3O6+3
- Molecular Mass
- 450.64 g/mol
Identifiers
CAS Registry Number
75345-27-6
SMILES
C[N+](C)(CC=CC[N+](CCO)(CCO)CCO)CC=CC[N+](CCO)(CCO)CCO
InChI Key
YOANRIBNDKBHCR-UHFFFAOYSA-N
InChI
InChI=1S/C22H48N3O6/c1-23(2,7-3-5-9-24(11-17-26,12-18-27)13-19-28)8-4-6-10-25(14-20-29,15-21-30)16-22-31/h3-6,26-31H,7-22H2,1-2H3/q+3
Names and Synonyms
- Polyquaternium 1 Common Name
- Poly[(dimethyliminio)-2-butene-1,4-diyl chloride (1:1)], α-[4-[tris(2-hydroxyethyl)ammonio]-2-buten-1-yl]-ω-[tris(2-hydroxyethyl)ammonio]-, chloride (1:2) Synonym
- Poly[(dimethyliminio)-2-butene-1,4-diyl chloride], α-[4-[tris(2-hydroxyethyl)ammonio]-2-butenyl]-ω-[tris(2-hydroxyethyl)ammonio]-, dichloride Synonym
- Onamer M Synonym
- Polyquaternium 1 Synonym
- Polyquad Synonym
- Onyxsperse 12S Synonym
- Polidronium chloride Synonym
- Polyquat 1 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 450.64 g/mol | CAS Common Chemistry |
| 450.6410000000003 g/mol | RDKit | |
| 450.641 g/mol | RDKit | |
| Canonical SMILES | [Cl-].OCC[N+](CC=CC[N+](C)(C)CC=CC[N+](CCO)(CCO)CCO)(CCO)CCO | CAS Common Chemistry |
| InChI | InChI=1S/C22H48N3O6/c1-23(2,7-3-5-9-24(11-17-26,12-18-27)13-19-28)8-4-6-10-25(14-20-29,15-21-30)16-22-31/h3-6,26-31H,7-22H2,1-2H3/q+3 | CAS Common Chemistry |
| InChI Key | InChIKey=YOANRIBNDKBHCR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Polyquaternium 1 | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 20 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 121.38000000000001 Ų | RDKit |
| 121.38 Ų | RDKit | |
| LogP | -2.2373999999999916 | RDKit |
| -2.2374 | RDKit | |
| Molar Refractivity | 122.09400000000007 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 3 | RDKit |
| Fraction Csp3 | 0.8182 | RDKit |
| 0.82 | chempirical lib | |
| Exact Mass | 450.35266551626995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 450.64 g/mol. Edit any field — others recompute live.
