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89815-43-0

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Basic Information
CAS No.: 89815-43-0
Name: N,N,N'-TRIMETHYL-N'-(2-HYDROXY-3-METHYL-5-IODO-BENZYL)-1,3-PROPANEDIAMINE DIHYDROCHLORIDE
Molecular Structure:
Molecular Structure of 89815-43-0 (N,N,N'-TRIMETHYL-N'-(2-HYDROXY-3-METHYL-5-IODO-BENZYL)-1,3-PROPANEDIAMINE DIHYDROCHLORIDE)
Formula: C14H25Cl2IN2O
Molecular Weight: 435.17
Synonyms: Phenol,2-[[[3-(dimethylamino)propyl]methylamino]methyl]-4-iodo-6-methyl-,dihydrochloride (9CI);
Melting Point: 160°C (dec.)
Boiling Point: 382.5 °C at 760 mmHg
Flash Point: 185.1 °C
Hazard Symbols: IrritantXi
PSA: 26.71000
LogP: 4.29270
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Specification

The Phenol,2-[[[3-(dimethylamino)propyl]methylamino]methyl]-4-iodo-6-methyl-,hydrochloride (1:2), with CAS registry number 89815-43-0, has the systematic name of N-(2-hydroxy-5-iodo-3-methylbenzyl)-N,N',N'-trimethylpropane-1,3-diaminium dichloride. This chemical may cause inflammation to the skin or other mucous membranes. And the chemical formula of this chemical is C14H25Cl2IN2O.

Physical properties of Phenol,2-[[[3-(dimethylamino)propyl]methylamino]methyl]-4-iodo-6-methyl-,hydrochloride (1:2): (1)ACD/LogP: 3.50; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.1; (4)ACD/LogD (pH 7.4): 1.37; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 2.01; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 14.27; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 9.23 Å2; (13)Flash Point: 185.1 °C; (14)Enthalpy of Vaporization: 65.56 kJ/mol; (15)Boiling Point: 382.5 °C at 760 mmHg; (16)Vapour Pressure: 2.14E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [Cl-].[Cl-].Ic1cc(c(O)c(c1)C[NH+](CCC[NH+](C)C)C)C
(2)InChI: InChI=1/C14H23IN2O.2ClH/c1-11-8-13(15)9-12(14(11)18)10-17(4)7-5-6-16(2)3;;/h8-9,18H,5-7,10H2,1-4H3;2*1H
(3)InChIKey: SXPLHSWEPJPKDJ-UHFFFAOYAK
(4)Std. InChI: InChI=1S/C14H23IN2O.2ClH/c1-11-8-13(15)9-12(14(11)18)10-17(4)7-5-6-16(2)3;;/h8-9,18H,5-7,10H2,1-4H3;2*1H
(5)Std. InChIKey: SXPLHSWEPJPKDJ-UHFFFAOYSA-N