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Also known as: 577953-88-9, Montelukast dicyclohexylamine, 2-[1-[[(1r)-1-[3-[(e)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid;n-cyclohexylcyclohexanamine, Montelukast (dicyclohexylamine), Montelukast dcha, Montelukastdicyclohexylamine
Molecular Formula
C47H59ClN2O3S
Molecular Weight
767.5  g/mol
InChI Key
ZLOLVGQQYDQBMP-HKHDRNBDSA-N

CAS 577953-88-9
1 2D Structure

CAS 577953-88-9

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid;N-cyclohexylcyclohexanamine
2.1.2 InChI
InChI=1S/C35H36ClNO3S.C12H23N/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39);11-13H,1-10H2/b15-10+;/t32-;/m1./s1
2.1.3 InChI Key
ZLOLVGQQYDQBMP-HKHDRNBDSA-N
2.1.4 Canonical SMILES
CC(C)(C1=CC=CC=C1CCC(C2=CC=CC(=C2)C=CC3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)O)O.C1CCC(CC1)NC2CCCCC2
2.1.5 Isomeric SMILES
CC(C)(C1=CC=CC=C1CC[C@H](C2=CC=CC(=C2)/C=C/C3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)O)O.C1CCC(CC1)NC2CCCCC2
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 577953-88-9

2. Montelukast Dicyclohexylamine

3. 2-[1-[[(1r)-1-[3-[(e)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic Acid;n-cyclohexylcyclohexanamine

4. Montelukast (dicyclohexylamine)

5. Montelukast Dcha

6. Montelukastdicyclohexylamine

7. Schembl919528

8. Schembl1400942

9. Dtxsid101021117

10. Hy-13315b

11. Mfcd23160308

12. (r)-montelukast Dicyclohexylamine Salt

13. Akos025394759

14. Cs-0104352

15. F15294

16. A855837

17. J-522710

18. 2-[1-({[(1r)-1-{3-[(e)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl}methyl)cyclopropyl]acetic Acid; N-cyclohexylcyclohexanamine

19. Cyclopropaneacetic Acid, 1-[[[(1r)-1-[3-[(1e)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]-, Compd. With N-cyclohexylcyclohexanamine (1:1) (9ci)

2.3 Create Date
2007-07-09
3 Chemical and Physical Properties
Molecular Weight 767.5 g/mol
Molecular Formula C47H59ClN2O3S
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count14
Exact Mass766.3934926 g/mol
Monoisotopic Mass766.3934926 g/mol
Topological Polar Surface Area108 Ų
Heavy Atom Count54
Formal Charge0
Complexity1010
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2

BUILDING BLOCK

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