AG00EFC9

577953-88-9 | 2-[1-[[[(1R)-1-[3-[(1E)-2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]cyclopropyl]acetic acid dicyclohexylamine salt

AG00EFC9

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CAS Number	577953-88-9
Catalog Number	AG00EFC9(AGN-PC-0SODX3)
Chemical Name	2-[1-[[[(1R)-1-[3-[(1E)-2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]cyclopropyl]acetic acid dicyclohexylamine salt
EC Number	611-575-8
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
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
InChI Key	ZLOLVGQQYDQBMP-HKHDRNBDSA-N
MDL Number	MFCD23160308
Molecular Formula	C47H59ClN2O3S
Molecular Weight	767.5010
SMILES	C1CCC(CC1)NC1CCCCC1.OC(=O)CC1(CS[C@@H](c2cccc(c2)/C=C/c2ccc3c(n2)cc(cc3)Cl)CCc2ccccc2C(O)(C)C)CC1
Synonyms	Montelukast Dicyclohexylamine Salt, 577953-88-9, Montelukast DCHA., Montelukast DCHA, Montelukast dicyclohexylamine, SCHEMBL919528, SCHEMBL1400942, ZLOLVGQQYDQBMP-HKHDRNBDSA-N, 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, MFCD23160308, (R)-Montelukast dicyclohexylamine salt, AKOS025394759, RT-013935, J-522710, 1-[1-[[[(1R)-1-[3-[(1E)-2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]cyclopropaneacetic N-Cyclohexylcyclohexanamine, 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,

Complexity	1010
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	1
Exact Mass	766.393g/mol
Formal Charge	0
Heavy Atom Count	54
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	3
Isotope Atom Count	0
Molecular Weight	767.51g/mol
Monoisotopic Mass	766.393g/mol
Rotatable Bond Count	14
Topological Polar Surface Area	108A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H319
Packing Group
Precautionary statements	P305+P351+P338
UN Code

Certificate of Analysis

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