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Octenidine Dihydrochloride
CAS: 70775-75-6 | C36H64Cl2N4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
70775-75-6
Molecular Formula:
C36H64Cl2N4
Molecular Mass:
623.84 g/mol
Names and Synonyms:
Octenidine Dihydrochloride
1-Octanamine, N,N′-(1,10-decanediyldi-1(4H)-pyridinyl-4-ylidene)bis-, hydrochloride (1:2)
1-Octanamine, N,N′-(1,10-decanediyldi-1(4H)-pyridinyl-4-ylidene)bis-, dihydrochloride
Octenidine hydrochloride
Octeniderm
Octenidine dihydrochloride
Neo Kodan
Win 41464-2
Octenilin
Octenidol
Identifiers:
SMILES:
CCCCCCCCN=c1ccn(CCCCCCCCCCn2ccc(=NCCCCCCCC)cc2)cc1.Cl.Cl
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
Key Properties
Melting Point
215-217 °C
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 | 623.84 g/mol | CAS Common Chemistry |
| 623.8420000000007 g/mol | RDKit | |
| 622.450803408 g/mol | RDKit | |
| 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 |
| 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 |
| Molar Refractivity | 187.90799999999933 | RDKit |
