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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
Names and Synonyms:
Polyquaternium 1
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)
Poly[(dimethyliminio)-2-butene-1,4-diyl chloride], α-[4-[tris(2-hydroxyethyl)ammonio]-2-butenyl]-ω-[tris(2-hydroxyethyl)ammonio]-, dichloride
Onamer M
Polyquaternium 1
Polyquad
Onyxsperse 12S
Polidronium chloride
Polyquat 1
Identifiers:
SMILES:
C[N+](C)(CC=CC[N+](CCO)(CCO)CCO)CC=CC[N+](CCO)(CCO)CCO
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
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 | 450.64 g/mol | CAS Common Chemistry |
| 450.6410000000003 g/mol | RDKit | |
| 450.35266551626995 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 |
| LogP | -2.2373999999999916 | RDKit |
| Molar Refractivity | 122.09400000000007 | RDKit |
