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Hexamidine Diisethionate
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
Names and Synonyms:
Hexamidine Diisethionate
Ethanesulfonic acid, 2-hydroxy-, compd. with 4,4′-[1,6-hexanediylbis(oxy)]bis[benzenecarboximidamide] (2:1)
Ethanesulfonic acid, 2-hydroxy-, compd. with 4,4′-(hexamethylenedioxy)dibenzamidine (2:1)
Ethanesulfonic acid, 2-hydroxy-, compd. with 4,4′-(hexamethylenedioxy)dibenzamidine
Benzamidine, 4,4′-(hexamethylenedioxy)di-, diisethionate
Benzamidine, 4,4′-(hexamethylenedioxy)di-, bis(2-hydroxyethanesulfonate)
Benzenecarboximidamide, 4,4′-[1,6-hexanediylbis(oxy)]bis-, bis(2-hydroxyethanesulfonate)
2535RP
RP 2535
p,p′-(Hexamethylenedioxy)dibenzamide bis(β-hydroxyethanesulfonate)
Hexamidine isethionate
Desomedine
Esomedina
Hexomedine
Ophtamedine
Hexamidine diisethionate
NSC 115848
Elestab HP 100
Elastab HP 100
Hexamethylenedioxy-4,4′-dibenzamidinebis(hydroxy-2-ethanesulfonate)
Identifiers:
SMILES:
N=C(N)c1ccc(OCCCCCCOc2ccc(C(=N)N)cc2)cc1.O=S(=O)(O)CCO
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)
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 | 480.59 g/mol | CAS Common Chemistry |
| 480.58700000000016 g/mol | RDKit | |
| 480.2042557439999 g/mol | RDKit | |
| 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 |
| LogP | 2.139440000000001 | RDKit |
| Molar Refractivity | 127.87560000000002 | RDKit |
