Back to Search
Molecule
Palmitamidopropyltrimonium Chloride
CAS: 51277-96-4 · C22H47ClN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 51277-96-4
- Molecular Formula
- C22H47ClN2O
- Molecular Mass
- 391.08 g/mol
Identifiers
CAS Registry Number
51277-96-4
SMILES
CCCCCCCCCCCCCCCC([O-])=NCCC[N+](C)(C)C.Cl
InChI Key
IREAODMQYCOAGP-UHFFFAOYSA-N
InChI
InChI=1S/C22H46N2O.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(25)23-20-18-21-24(2,3)4;/h5-21H2,1-4H3;1H
Names and Synonyms
- Palmitamidopropyltrimonium Chloride Common Name
- 1-Propanaminium, N,N,N-trimethyl-3-[(1-oxohexadecyl)amino]-, chloride (1:1) Synonym
- 1-Propanaminium, N,N,N-trimethyl-3-[(1-oxohexadecyl)amino]-, chloride Synonym
- Trimethyl(3-palmitamidopropyl)ammonium chloride Synonym
- (Hexadecylamidopropyl)trimethylammonium chloride Synonym
- Palmitamidopropyltrimonium chloride Synonym
- Varisoft PATC Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 391.08 g/mol | CAS Common Chemistry |
| 391.0840000000001 g/mol | RDKit | |
| 391.084 g/mol | RDKit | |
| 391.081 g/mol | chempirical lib | |
| Canonical SMILES | [Cl-].O=C(NCCC[N+](C)(C)C)CCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C22H46N2O.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(25)23-20-18-21-24(2,3)4;/h5-21H2,1-4H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=IREAODMQYCOAGP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Palmitamidopropyltrimonium chloride | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 18 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.42 Ų | RDKit |
| 33.59 Ų | chempirical lib | |
| LogP | 5.744600000000006 | RDKit |
| 5.7446 | RDKit | |
| Molar Refractivity | 117.37840000000008 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9545 | RDKit |
| 0.95 | chempirical lib | |
| Exact Mass | 390.33769180400003 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
Convert
Quick conversion
MW = 391.08 g/mol. Edit any field — others recompute live.
