Picloxydine Dihydrochloride

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Also known as: Wzk4co345v, 19803-62-4, Vitabact, Picloxydine hcl, Unii-wzk4co345v, Einecs 243-328-1

Molecular Formula

C₂₀H₂₆Cl₄N₁₀

Molecular Weight

548.3 g/mol

InChI Key

VJVSCTKGPDDOBN-UHFFFAOYSA-N

FDA UNII

WZK4CO345V

1 2D Structure

Picloxydine Dihydrochloride

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-N',4-N'-bis[N'-(4-chlorophenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide;dihydrochloride

2.1.2 InChI

InChI=1S/C20H24Cl2N10.2ClH/c21-13-1-5-15(6-2-13)27-17(23)29-19(25)31-9-11-32(12-10-31)20(26)30-18(24)28-16-7-3-14(22)4-8-16;;/h1-8H,9-12H2,(H4,23,25,27,29)(H4,24,26,28,30);2*1H

2.1.3 InChI Key

VJVSCTKGPDDOBN-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CN(CCN1C(=NC(=NC2=CC=C(C=C2)Cl)N)N)C(=NC(=NC3=CC=C(C=C3)Cl)N)N.Cl.Cl

2.1.5 Isomeric SMILES

C1N(CCN(C1)/C(=N/C(=NC2=CC=C(C=C2)Cl)N)/N)/C(=N/C(=NC3=CC=C(C=C3)Cl)N)/N.Cl.Cl

2.2 Other Identifiers

2.2.1 UNII

WZK4CO345V

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 1,1-(p-chlorophenylguanidinoformimidonyl)bis Piperazine

2. Picloxidine

3. Picloxydine

4. Vitabact

2.3.2 Depositor-Supplied Synonyms

1. Wzk4co345v

2. 19803-62-4

3. Vitabact

4. Picloxydine Hcl

5. Unii-wzk4co345v

6. Einecs 243-328-1

7. Nsc 148548

8. Picloxydine Hydrochloride

9. Nsc-148548

10. N,n'-bis((p-chlorophenyl)amidino)-1,4-piperazinedicarboxamidine Dihydrochloride

11. Picloxydine Dihydrochloride [mi]

12. Picloxydine Dihydrochloride [who-dd]

13. 1,4-piperazinedicarboxamidine, N,n''-bis((p-chlorophenyl)amidino)-, Dihydrochloride

14. 1,1'-(1,4-piperazinediylbis(imidocarbonyl))bis(3-(p-chlorophenyl)guanidine) Dihydrochloride

2.4 Create Date

2013-04-19

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₆Cl₄N₁₀
Molecular Weight	548.3 g/mol
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	6
Exact Mass	548.106652 g/mol
Monoisotopic Mass	546.109602 g/mol
Topological Polar Surface Area	160 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	667
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3