1.0 2026-09-22 13:09:27 UTC 2026-09-22 13:09:27 UTC FDB118291 MONTELUKAST SODIUM sodium 2-[1-[[(1R)-1-[3-[(E)-2-(7-chloro-2-quinolyl)vinyl]phenyl]-3-[2-(1-hydroxy-1-methyl-ethyl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate sodium 2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate C35H35ClNNaO3S 608.17 607.1923871 sodium 2-[1-({[(1R)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl}methyl)cyclopropyl]acetate sodium montelukast(1-) [Na+].[H]\C(=C(\[H])C1=NC2=C(C=CC(Cl)=C2)C=C1)C1=CC(=CC=C1)[C@@]([H])(CCC1=CC=CC=C1C(C)(C)O)SCC1(CC([O-])=O)CC1 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 LBFBRXGCXUHRJY-HKHDRNBDSA-M belongs to the class of organic compounds known as linear 1,3-diarylpropanoids. These are organic compounds with a structure based on a C6-C3-C6 skeleton, where the two benzene rings are not linked together. Linear 1,3-diarylpropanoids Organic compounds Phenylpropanoids and polyketides Linear 1,3-diarylpropanoids Aromatic heteropolycyclic compounds Aromatic alcohols Aryl chlorides Azacyclic compounds Carbonyl compounds Carboxylic acid salts Carboxylic acids Chloroquinolines Dialkylthioethers Heteroaromatic compounds Hydrocarbon derivatives Hydroxy fatty acids Monocarboxylic acids and derivatives Organic metal halides Organic oxides Organic sodium salts Organic zwitterions Organochlorides Organonitrogen compounds Organopnictogen compounds Phenylpropanes Pyridines and derivatives Styrenes Sulfenyl compounds Tertiary alcohols Thia fatty acids Alcohol Aromatic alcohol Aromatic heteropolycyclic compound Aryl chloride Aryl halide Azacycle Benzenoid Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid salt Chloroquinoline Dialkylthioether Fatty acyl Haloquinoline Heteroaromatic compound Hydrocarbon derivative Hydroxy fatty acid Linear 1,3-diarylpropanoid Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic alkali metal salt Organic metal halide Organic nitrogen compound Organic oxide Organic oxygen compound Organic salt Organic sodium salt Organic zwitterion Organochloride Organohalogen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfur compound Phenylpropane Pyridine Quinoline Styrene Sulfenyl compound Tertiary alcohol Thia fatty acid Thioether organic sodium salt logp 8.00 ALOGPS logs -8.32 ALOGPS solubility 2.92e-06 g/l ALOGPS logp 8.49 ChemAxon pka_strongest_acidic 4.4 ChemAxon pka_strongest_basic 3.12 ChemAxon iupac sodium 2-[1-({[(1R)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl}methyl)cyclopropyl]acetate ChemAxon average_mass 608.17 ChemAxon mono_mass 607.1923871 ChemAxon smiles [Na+].[H]\C(=C(\[H])C1=NC2=C(C=CC(Cl)=C2)C=C1)C1=CC(=CC=C1)[C@@]([H])(CCC1=CC=CC=C1C(C)(C)O)SCC1(CC([O-])=O)CC1 ChemAxon formula C35H35ClNNaO3S ChemAxon 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 ChemAxon inchikey LBFBRXGCXUHRJY-HKHDRNBDSA-M ChemAxon polar_surface_area 73.25 ChemAxon refractivity 180.34 ChemAxon polarizability 65.72 ChemAxon rotatable_bond_count 12 ChemAxon acceptor_count 4 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 1236790 Specdb::MsMs 1236791 Specdb::MsMs 1236792 Specdb::MsMs 1352257 Specdb::MsMs 1352258 Specdb::MsMs 1352259