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Molecule
Octenidine Dihydrochloride
CAS: 70775-75-6 · C36H64Cl2N4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 70775-75-6
- Molecular Formula
- C36H64Cl2N4
- Molecular Mass
- 623.84 g/mol
Identifiers
CAS Registry Number
70775-75-6
SMILES
CCCCCCCCN=c1ccn(CCCCCCCCCCn2ccc(=NCCCCCCCC)cc2)cc1.Cl.Cl
InChI Key
SMGTYJPMKXNQFY-UHFFFAOYSA-N
InChI
InChI=1S/C36H62N4.2ClH/c1-3-5-7-9-15-19-27-37-35-23-31-39(32-24-35)29-21-17-13-11-12-14-18-22-30-40-33-25-36(26-34-40)38-28-20-16-10-8-6-4-2;;/h23-26,31-34H,3-22,27-30H2,1-2H3;2*1H
Names and Synonyms
- Octenidine Dihydrochloride Common Name
- 1-Octanamine, N,N′-(1,10-decanediyldi-1(4H)-pyridinyl-4-ylidene)bis-, hydrochloride (1:2) Synonym
- 1-Octanamine, N,N′-(1,10-decanediyldi-1(4H)-pyridinyl-4-ylidene)bis-, dihydrochloride Synonym
- Octenidine hydrochloride Synonym
- Octeniderm Synonym
- Octenidine dihydrochloride Synonym
- Neo Kodan Synonym
- Win 41464-2 Synonym
- Octenilin Synonym
- Octenidol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 623.84 g/mol | CAS Common Chemistry |
| 623.8420000000007 g/mol | RDKit | |
| 623.842 g/mol | RDKit | |
| 623.836 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Octenidine_dihydrochloride | CAS Common Chemistry |
| Canonical SMILES | Cl.N(=C1C=CN(C=C1)CCCCCCCCCCN2C=CC(=NCCCCCCCC)C=C2)CCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C36H62N4.2ClH/c1-3-5-7-9-15-19-27-37-35-23-31-39(32-24-35)29-21-17-13-11-12-14-18-22-30-40-33-25-36(26-34-40)38-28-20-16-10-8-6-4-2;;/h23-26,31-34H,3-22,27-30H2,1-2H3;2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=SMGTYJPMKXNQFY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 215-217 °C | CAS Common Chemistry |
| Name | Octenidine dihydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 42 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 25 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 34.58 Ų | RDKit |
| LogP | 10.476599999999992 | RDKit |
| 10.4766 | RDKit | |
| Molar Refractivity | 187.90799999999933 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7222 | RDKit |
| 0.72 | chempirical lib | |
| Exact Mass | 622.450803408 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| 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 = 623.84 g/mol. Edit any field — others recompute live.
