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Molecule
Benzenemethanaminium, N,N-Dimethyl-N-[2-[2-[4-(1,1,3,3-Tetramethylbutyl)Phenoxy]Ethoxy]Ethyl]-, Chloride, Hydrate (1:1:1)
CAS: 5929-09-9 · C27H44ClNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5929-09-9
- Molecular Formula
- C27H44ClNO3
- Molecular Mass
- 466.11 g/mol
Identifiers
CAS Registry Number
5929-09-9
SMILES
CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1.O.[Cl-]
InChI Key
VAPZFIMSURJAMN-UHFFFAOYSA-M
InChI
InChI=1S/C27H42NO2.ClH.H2O/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23;;/h8-16H,17-22H2,1-7H3;1H;1H2/q+1;;/p-1
Names and Synonyms
- Benzenemethanaminium, N,N-Dimethyl-N-[2-[2-[4-(1,1,3,3-Tetramethylbutyl)Phenoxy]Ethoxy]Ethyl]-, Chloride, Hydrate (1:1:1) Synonym
- Benzenemethanaminium, N,N-dimethyl-N-[2-[2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethyl]-, chloride, hydrate (1:1:1) Synonym
- Ammonium, benzyldimethyl[2-[2-[p-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethyl]-, chloride, monohydrate Synonym
- Benzenemethanaminium, N,N-dimethyl-N-[2-[2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethyl]-, chloride, monohydrate Synonym
- Benzethonium chloride monohydrate Synonym
- Phemerol chloride monohydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 466.11 g/mol | CAS Common Chemistry |
| 466.1060000000001 g/mol | RDKit | |
| 466.106 g/mol | RDKit | |
| 466.103 g/mol | chempirical lib | |
| Canonical SMILES | [Cl-].O.O(C1=CC=C(C=C1)C(C)(C)CC(C)(C)C)CCOCC[N+](C)(C)CC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C27H42NO2.ClH.H2O/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23;;/h8-16H,17-22H2,1-7H3;1H;1H2/q+1;;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=VAPZFIMSURJAMN-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Benzenemethanaminium, N,N-dimethyl-N-[2-[2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethyl]-, chloride, hydrate (1:1:1) | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 49.96 Ų | RDKit |
| LogP | 2.2517000000000014 | RDKit |
| 2.2517 | RDKit | |
| Molar Refractivity | 130.5892000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 465.3009719479999 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 = 466.11 g/mol. Edit any field — others recompute live.
