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CAS 1009119-83-8
PharmaCompass
  • Chemistry
CAS 1009119-83-8
Also known as: 1009119-83-8, 4,4'-bis(2-((s)-pyrrolidin-2-yl)-1h-imidazol-5-yl)-1,1'-biphenyl tetrahydrochloride, Ak317067, 1h-imidazole, 5,5'-[1,1'-biphenyl]-4,4'-diylbis[2-(2s)-2-pyrrolidinyl-, hydrochloride (1:4), Ks-00000sqd, Molport-039-332-343
Molecular Formula
C26H32Cl4N6
Molecular Weight
570.384  g/mol
InChI Key
AYOXSBJGFNPGNK-VDUNKYASSA-N

1 2D Structure

CAS 1009119-83-8

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-[(2S)-pyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole;tetrahydrochloride
2.1.2 InChI
InChI=1S/C26H28N6.4ClH/c1-3-21(27-13-1)25-29-15-23(31-25)19-9-5-17(6-10-19)18-7-11-20(12-8-18)24-16-30-26(32-24)22-4-2-14-28-22;;;;/h5-12,15-16,21-22,27-28H,1-4,13-14H2,(H,29,31)(H,30,32);4*1H/t21-,22-;;;;/m0..../s1
2.1.3 InChI Key
AYOXSBJGFNPGNK-VDUNKYASSA-N
2.1.4 Canonical SMILES
C1CC(NC1)C2=NC=C(N2)C3=CC=C(C=C3)C4=CC=C(C=C4)C5=CN=C(N5)C6CCCN6.Cl.Cl.Cl.Cl
2.1.5 Isomeric SMILES
C1C[C@H](NC1)C2=NC=C(N2)C3=CC=C(C=C3)C4=CC=C(C=C4)C5=CN=C(N5)[C@@H]6CCCN6.Cl.Cl.Cl.Cl
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 1009119-83-8

2. 4,4'-bis(2-((s)-pyrrolidin-2-yl)-1h-imidazol-5-yl)-1,1'-biphenyl Tetrahydrochloride

3. Ak317067

4. 1h-imidazole, 5,5'-[1,1'-biphenyl]-4,4'-diylbis[2-(2s)-2-pyrrolidinyl-, Hydrochloride (1:4)

5. Ks-00000sqd

6. Molport-039-332-343

7. Mfcd28404675

8. Akos027250597

9. Cm14177

10. Ds-11475

11. 4,4-bis(2-((s)-pyrrolidin-2-yl)-1h-imidazol-5-yl)-1,1-biphenyl 4hcl

12. 5,5'-(4,4'-biphenyldiyl)bis{2-[(2s)-2-pyrrolidinyl]-1h-imidazole} Tetrahydrochloride

13. 5;5,5'-[1,1'-biphenyl]-4,4'-diylbis[2-(2s)-2-pyrrolidinyl Hydrochloride

14. 1h-imidazole, 5,5-[1,1-biphenyl]-4,4-diylbis[2-(2s)-2-pyrrolidinyl-, Hydrochloride (1:4)

15. 1h-imidazole,5,5'-[1,1'-biphenyl]-4,4'-diylbis[2-(2s)-2-pyrrolidinyl-, Hydrochloride (1:4)

16. 2-[(2s)-pyrrolidin-2-yl]-4-(4'-{2-[(2s)-pyrrolidin-2-yl]-3h-imidazol-4-yl}-[1,1'-biphenyl]-4-yl)-3h-imidazole Tetrahydrochloride

17. 5,5'-[1,1'-biphenyl]-4,4'-diylbis[2-(2s)-2-pyrrolidinyl-1h-imidazole] Hydrochloride (1:4)

2.3 Create Date
2015-09-16
3 Chemical and Physical Properties
Molecular Weight 570.384 g/mol
Molecular Formula C26H32Cl4N6
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass570.141 g/mol
Monoisotopic Mass568.144 g/mol
Topological Polar Surface Area81.4 A^2
Heavy Atom Count36
Formal Charge0
Complexity547
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count5
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