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Montelukast Sodium

CAT: 1299-RM-M201200-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-M201200-01Size:10 mg
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CAS Number
151767-02-1
Synonyms
Sodium (R, E) -2- (1- (((1- (3- (2- (7-chloroquinolin-2-yl) vinyl) phenyl) -3- (2- (2-hydroxypropan-2-yl) phenyl) propyl) thio) methyl) cyclopropyl) acetate
Molecular Formula
C35H35ClNO3S Na
Molecular Weight
585.18 22.99
Target Alternative Name
Montelukast
Product Name Synonym
Sodium (R, E) -2- (1- (((1- (3- (2- (7-chloroquinolin-2-yl) vinyl) phenyl) -3- (2- (2-hydroxypropan-2-yl) phenyl) propyl) thio) methyl) cyclopropyl) acetate

Chemical Information

Montelukast Sodium

Montelukast sodium is an organic sodium salt. It contains a montelukast(1-).

CAS Number151767-02-1
PubChem CID23663996
IUPAC Namesodium 2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate
Molecular FormulaC35H35ClNNaO3S
Molecular Weight608.2
Topological Polar Surface Area98.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count12
Heavy Atom Count42
Formal Charge0
Complexity897
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.[Na+]
InChI
InChI=1S/C35H36ClNO3S.Na/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;/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39);/q;+1/p-1/b15-10+;/t32-;/m1./s1
InChIKey
LBFBRXGCXUHRJY-HKHDRNBDSA-M
Chemical Structure
2D Structure
2D structure of Montelukast Sodium
CAS: 151767-02-1
CID: 23663996
Formula: C35H35ClNNaO3S
MW: 608.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight608.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count12
Exact Mass607.1923871
Monoisotopic Mass607.1923871
Topological Polar Surface Area98.6 Ų
Heavy Atom Count42
Formal Charge0
Complexity897
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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