Arimoclomol

Synopsis, Chemistry

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Also known as: Arimoclomol, 289893-25-0, Arimoclomol (usan), Brx-220 free base, Dsstox_cid_31490, Dsstox_rid_97375

Molecular Formula

C₁₄H₂₀ClN₃O₃

Molecular Weight

313.78 g/mol

InChI Key

SGEIEGAXKLMUIZ-XUVDNFPMSA-N

1 2D Structure

Arimoclomol

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3Z)-N-[(2R)-2-hydroxy-3-piperidin-1-ylpropoxy]-1-oxidopyridin-1-ium-3-carboximidoyl chloride

2.1.2 InChI

InChI=1S/C14H20ClN3O3/c15-14(12-5-4-8-18(20)9-12)16-21-11-13(19)10-17-6-2-1-3-7-17/h4-5,8-9,13,19H,1-3,6-7,10-11H2/b16-14-/t13-/m1/s1

2.1.3 InChI Key

SGEIEGAXKLMUIZ-XUVDNFPMSA-N

2.1.4 Canonical SMILES

C1CCN(CC1)CC(CON=C(C2=C[N+](=CC=C2)[O-])Cl)O

2.1.5 Isomeric SMILES

C1CCN(CC1)C[C@H](CO/N=C(/C2=C[N+](=CC=C2)[O-])\Cl)O

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Arimoclomol

2. Brx-220

3. Brx220

2.2.2 Depositor-Supplied Synonyms

1. Arimoclomol

2. 289893-25-0

3. Arimoclomol (usan)

4. Brx-220 Free Base

5. Dsstox_cid_31490

6. Dsstox_rid_97375

7. Dsstox_gsid_57701

8. Chembl2107726

9. Dtxsid5057701

10. Schembl12254225

11. Tox21_113718

12. Ncgc00253575-01

13. Hy-106443

14. Cas-289893-25-0

15. Cs-0025833

16. D11374

17. (3z)-n-[(2r)-2-hydroxy-3-piperidin-1-ylpropoxy]-1-oxidopyridin-1-ium-3-carboximidoyl Chloride

2.3 Create Date

2006-10-23

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₂₀ClN₃O₃
Molecular Weight	313.78 g/mol
XLogP3	1.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	313.1193192 g/mol
Monoisotopic Mass	313.1193192 g/mol
Topological Polar Surface Area	70.5 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	337
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1