CAS 577953-88-9

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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

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 Formula	C₄₇H₅₉ClN₂O₃S
Molecular Weight	767.5 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	14
Exact Mass	766.3934926 g/mol
Monoisotopic Mass	766.3934926 g/mol
Topological Polar Surface Area	108 Å²
Heavy Atom Count	54
Formal Charge	0
Complexity	1010
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	2