Back to Search
Molecule
Desomedine
CAS: 659-40-5 · C22H32N4O6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 659-40-5
- Molecular Formula
- C22H32N4O6S
- Molecular Mass
- 480.59 g/mol
Identifiers
CAS Registry Number
659-40-5
SMILES
N=C(N)c1ccc(OCCCCCCOc2ccc(C(=N)N)cc2)cc1.O=S(=O)(O)CCO
InChI Key
SUXLANSZRSDYOX-UHFFFAOYSA-N
InChI
InChI=1S/C20H26N4O2.C2H6O4S/c21-19(22)15-5-9-17(10-6-15)25-13-3-1-2-4-14-26-18-11-7-16(8-12-18)20(23)24;3-1-2-7(4,5)6/h5-12H,1-4,13-14H2,(H3,21,22)(H3,23,24);3H,1-2H2,(H,4,5,6)
Names and Synonyms
- Desomedine Synonym
- Esomedina Synonym
- Hexomedine Synonym
- Hexamidine Diisethionate Synonym
- Ethanesulfonic acid, 2-hydroxy-, compd. with 4,4′-[1,6-hexanediylbis(oxy)]bis[benzenecarboximidamide] (2:1) Synonym
- Ethanesulfonic acid, 2-hydroxy-, compd. with 4,4′-(hexamethylenedioxy)dibenzamidine (2:1) Synonym
- Ethanesulfonic acid, 2-hydroxy-, compd. with 4,4′-(hexamethylenedioxy)dibenzamidine Synonym
- Benzamidine, 4,4′-(hexamethylenedioxy)di-, diisethionate Synonym
- Benzamidine, 4,4′-(hexamethylenedioxy)di-, bis(2-hydroxyethanesulfonate) Synonym
- Benzenecarboximidamide, 4,4′-[1,6-hexanediylbis(oxy)]bis-, bis(2-hydroxyethanesulfonate) Synonym
- 2535RP Synonym
- RP 2535 Synonym
- p,p′-(Hexamethylenedioxy)dibenzamide bis(β-hydroxyethanesulfonate) Synonym
- Hexamidine isethionate Synonym
- Ophtamedine Synonym
- Hexamidine diisethionate Synonym
- NSC 115848 Synonym
- Elestab HP 100 Synonym
- Elastab HP 100 Synonym
- Hexamethylenedioxy-4,4′-dibenzamidinebis(hydroxy-2-ethanesulfonate) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 480.59 g/mol | CAS Common Chemistry |
| 480.58700000000016 g/mol | RDKit | |
| 480.587 g/mol | RDKit | |
| 480.58 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)CCO.N=C(N)C1=CC=C(OCCCCCCOC2=CC=C(C=C2)C(=N)N)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C20H26N4O2.C2H6O4S/c21-19(22)15-5-9-17(10-6-15)25-13-3-1-2-4-14-26-18-11-7-16(8-12-18)20(23)24;3-1-2-7(4,5)6/h5-12H,1-4,13-14H2,(H3,21,22)(H3,23,24);3H,1-2H2,(H,4,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=SUXLANSZRSDYOX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Hexamidine diisethionate | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 192.79999999999998 Ų | RDKit |
| 192.8 Ų | RDKit | |
| 201.1 Ų | chempirical lib | |
| LogP | 2.139440000000001 | RDKit |
| 2.1394 | RDKit | |
| Molar Refractivity | 127.87560000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 480.2042557439999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 480.59 g/mol. Edit any field — others recompute live.
