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Hexamidine diisethionate (659-40-5)

Identification
Name:Hexamidine diisethionate
Synonyms:2535 RP;2535 R. P.;Ethanesulfonic acid, 2-hydroxy-, compd. with 4,4-[1, 6-hexanediylbis (oxy)]bis[benzenecarboximidamide] (2:1);Desmedine;Ethanesulfonic acid, 2-hydroxy-, compd. with 4, 4- (hexamethylenedioxy)dibenzamidine (2:1);Hexamidin 2-hydroxyethansulfonat;RP 2535;2-Hydroxyethanesulphonic acid, compound with 4,4-(hexane-1,6-diylbis(oxy))bis(benzenecarboxamidine) (2:1);Hexamidine isethionate;p,p- (Hexamethylenedioxy)dibenzamide bis(.beta.-hydroxyethanesulfonate);4-[6-(4-carbamimidoylphenoxy)hexoxy]benzenecarboximidamide; 2-hydroxyethanesulfonic acid;Ophtamedine;Ethanesulfonic acid,2-hydroxy-,compd. with 4,4'-[1,6-hexanediylbis(oxy)]bis- [benzenecarboximidamide] (2:1);Esomedina;Ethanesulfonic acid, 2-hydroxy-, compd. with 4,4-(hexamethylenedioxy)dibenzamidine (2:1) (8CI);Hexomedine;Desomedine;Ethanesulfonic acid, 2-hydroxy-, compd. with 4,4-(1,6-hexanediylbis(oxy))bis(benzenecarboximidamide) (2:1) (9CI);
CAS:659-40-5
EINECS: 211-533-5
Molecular Formula: C20H26N4O2.2(C2H6O4S)
Molecular Weight: 606.71
InChI: InChI=1/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)
Molecular Structure: (C20H26N4O2.2(C2H6O4S)) 2535 RP;2535 R. P.;Ethanesulfonic acid, 2-hydroxy-, compd. with 4,4-[1, 6-hexanediylbis (oxy)]bis[be...
Properties
Transport:2811
Flash Point: 394.7°C
Boiling Point: 729°C at 760 mmHg
Appearance:white powder or crystal
Specification:

The CAS register number of Hexamidine diisethionate is 659-40-5. It also can be called as 4-[6-(4-Carbamimidoylphenoxy)hexoxy]benzenecarboximidamide 2-hydroxyethanesulfonnate (1:2) and the IUPAC name about this chemical is 4-[6-(4-carbamimidoylphenoxy)hexoxy]benzenecarboximidamide; 2-hydroxyethanesulfonic acid. The molecular formula about this chemical is C20H26N4O2.2(C2H6O4S) and the molecular weight is 606.71.

Physical properties about Hexamidine diisethionate are: (1)ACD/LogP: 3.00; (2)# of Rule of 5 Violations: 1; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1.02; (6)ACD/KOC (pH 7.4): 1.02; (7)#H bond acceptors: 6; (8)#H bond donors: 6; (9)#Freely Rotating Bonds: 11; (10)Polar Surface Area: 49.66Å2; (11)Flash Point: 285.6 °C; (12)Enthalpy of Vaporization: 82.82 kJ/mol; (13)Boiling Point: 548.6 °C at 760 mmHg; (14)Vapour Pressure: 4.35E-12 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(O)CCO.O=S(=O)(O)CCO.O(c1ccc(cc1)C(=[N@H])N)CCCCCCOc2ccc(C(=[N@H])N)cc2
(2)InChI: InChI=1/C20H26N4O2.2C2H6O4S/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;2*3-1-2-7(4,5)6/h5-12H,1-4,13-14H2,(H3,21,22)(H3,23,24);2*3H,1-2H2,(H,4,5,6)
(3)InChIKey: NBVZMBLJRHUOJR-UHFFFAOYAI

Packinggroup: III
Flash Point: 394.7°C
Safety Data
 

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