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Hexetidine
CAS: 141-94-6 | C21H45N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
141-94-6
Molecular Formula:
C21H45N3
Molecular Mass:
339.61 g/mol
Names and Synonyms:
Hexetidine
5-Pyrimidinamine, 1,3-bis(2-ethylhexyl)hexahydro-5-methyl-
Pyrimidine, 5-amino-1,3-bis(2-ethylhexyl)hexahydro-5-methyl-
1,3-Bis(2-ethylhexyl)hexahydro-5-methyl-5-pyrimidinamine
5-Amino-1,3-bis(2-ethylhexyl)hexahydro-5-methylpyrimidine
5-Amino-1,3-bis(β-ethylhexyl)-5-methylhexahydropyrimidine
5-Amino-1,3-bis(2-ethylhexyl)-5-methylhexahydropyrimidine
5-Amino-1,3-di(β-ethylhexyl)hexahydro-5-methylpyrimidine
1,3-Bis(β-ethylhexyl)-5-methyl-5-aminohexahydropyrimidine
Hexetidine
Sterilate
Sterisil
Triscol
Hextril
Oraldene
Hexoral
Glypesin
Triocil
Steri/Sol
Elsix
Hexigel
Hexocil
NSC 17764
Hexopyrimidine
Identifiers:
SMILES:
CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1
InChI:
InChI=1S/C21H45N3/c1-6-10-12-19(8-3)14-23-16-21(5,22)17-24(18-23)15-20(9-4)13-11-7-2/h19-20H,6-18,22H2,1-5H3
Key Properties
Boiling Point
160 °C
CAS Common Chemistry
Melting Point
<25 °C
CAS Common Chemistry
Density
0.89 g/cm³
CAS Common Chemistry
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 | 339.61 g/mol | CAS Common Chemistry |
| 339.6120000000001 g/mol | RDKit | |
| 339.36134844000003 g/mol | RDKit | |
| Density | 0.89 g/cm³ | CAS Common Chemistry |
| 0.8889 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 160 °C | CAS Common Chemistry |
| Canonical SMILES | NC1(C)CN(CN(CC(CC)CCCC)C1)CC(CC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C21H45N3/c1-6-10-12-19(8-3)14-23-16-21(5,22)17-24(18-23)15-20(9-4)13-11-7-2/h19-20H,6-18,22H2,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DTOUUUZOYKYHEP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | Hexetidine | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 32.5 Ų | RDKit |
| LogP | 4.711700000000004 | RDKit |
| Molar Refractivity | 107.21740000000008 | RDKit |
