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Molecule
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
Identifiers
CAS Registry Number
141-94-6
SMILES
CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1
InChI Key
DTOUUUZOYKYHEP-UHFFFAOYSA-N
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
Names and Synonyms
- Hexetidine Synonym
- 5-Pyrimidinamine, 1,3-bis(2-ethylhexyl)hexahydro-5-methyl- Synonym
- Pyrimidine, 5-amino-1,3-bis(2-ethylhexyl)hexahydro-5-methyl- Synonym
- 1,3-Bis(2-ethylhexyl)hexahydro-5-methyl-5-pyrimidinamine Synonym
- 5-Amino-1,3-bis(2-ethylhexyl)hexahydro-5-methylpyrimidine Synonym
- 5-Amino-1,3-bis(β-ethylhexyl)-5-methylhexahydropyrimidine Synonym
- 5-Amino-1,3-bis(2-ethylhexyl)-5-methylhexahydropyrimidine Synonym
- 5-Amino-1,3-di(β-ethylhexyl)hexahydro-5-methylpyrimidine Synonym
- 1,3-Bis(β-ethylhexyl)-5-methyl-5-aminohexahydropyrimidine Synonym
- Hexetidine Synonym
- Sterilate Synonym
- Sterisil Synonym
- Triscol Synonym
- Hextril Synonym
- Oraldene Synonym
- Hexoral Synonym
- Glypesin Synonym
- Triocil Synonym
- Steri/Sol Synonym
- Elsix Synonym
- Hexigel Synonym
- Hexocil Synonym
- NSC 17764 Synonym
- Hexopyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 339.61 g/mol | CAS Common Chemistry |
| 339.6120000000001 g/mol | RDKit | |
| 339.612 g/mol | RDKit | |
| Density | 0.89 g/cm³ | CAS Common Chemistry |
| 0.8889 g/cm3 @ 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 |
| 32.04 Ų | chempirical lib | |
| LogP | 4.711700000000004 | RDKit |
| 4.7117 | RDKit | |
| Molar Refractivity | 107.21740000000008 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 339.36134844000003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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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.
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MW = 339.61 g/mol; density = 0.890 g/mL. Edit any field — others recompute live.
