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Molecule
1-Pentanaminium, N,N,N-Tripentyl-, Chloride (1:1)
CAS: 4965-17-7 · C20H44ClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4965-17-7
- Molecular Formula
- C20H44ClN
- Molecular Mass
- 334.03 g/mol
Identifiers
CAS Registry Number
4965-17-7
SMILES
CCCCC[N+](CCCCC)(CCCCC)CCCCC.[Cl-]
InChI Key
SXAWRMKQZKPHNJ-UHFFFAOYSA-M
InChI
InChI=1S/C20H44N.ClH/c1-5-9-13-17-21(18-14-10-6-2,19-15-11-7-3)20-16-12-8-4;/h5-20H2,1-4H3;1H/q+1;/p-1
Names and Synonyms
- 1-Pentanaminium, N,N,N-Tripentyl-, Chloride (1:1) Systematic Name
- 1-Pentanaminium, N,N,N-tripentyl-, chloride (1:1) Synonym
- Ammonium, tetrapentyl-, chloride Synonym
- Tetrapentylammonium chloride Synonym
- 1-Pentanaminium, N,N,N-tripentyl-, chloride Synonym
- Tetra-n-amylammonium chloride Synonym
- Tetraamylammonium chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 334.03 g/mol | CAS Common Chemistry |
| 334.03200000000004 g/mol | RDKit | |
| 334.032 g/mol | RDKit | |
| 334.029 g/mol | chempirical lib | |
| Canonical SMILES | [Cl-].CCCCC[N+](CCCCC)(CCCCC)CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C20H44N.ClH/c1-5-9-13-17-21(18-14-10-6-2,19-15-11-7-3)20-16-12-8-4;/h5-20H2,1-4H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=SXAWRMKQZKPHNJ-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | 1-Pentanaminium, N,N,N-tripentyl-, chloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 16 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.5680000000000023 | RDKit |
| 3.568 | RDKit | |
| Molar Refractivity | 97.8284000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 333.31622808799995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
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MW = 334.03 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H44ClN.
