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S 11568

CAT: 0013-GTR19208430-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19208430-02Size:50 mg
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Description
S 11568
CAS Number
132636-01-2
Smiles
Cl.CCOC (=O) C1=C (COCCOCCN) NC (C) =C (C1c1cccc (Cl) c1Cl) C (=O) OC
Molecular Formula
C22H29Cl3N2O6
Molecular Weight
523.83
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

S 11568

S 12968 refers to the (-)-isomer; S 12967 refers to the (+)-isomer

CAS Number132636-01-2
PubChem CID131531
IUPAC Name3-O-ethyl 5-O-methyl 2-[2-(2-aminoethoxy)ethoxymethyl]-4-(2,3-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
Molecular FormulaC22H29Cl3N2O6
Molecular Weight523.8
Topological Polar Surface Area109
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count13
Heavy Atom Count33
Formal Charge0
Complexity727
SMILES
CCOC(=O)C1=C(NC(=C(C1C2=C(C(=CC=C2)Cl)Cl)C(=O)OC)C)COCCOCCN.Cl
InChI
InChI=1S/C22H28Cl2N2O6.ClH/c1-4-32-22(28)19-16(12-31-11-10-30-9-8-25)26-13(2)17(21(27)29-3)18(19)14-6-5-7-15(23)20(14)24;/h5-7,18,26H,4,8-12,25H2,1-3H3;1H
InChIKey
CHEDLCOJOZRZRL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of S 11568
CAS: 132636-01-2
CID: 131531
Formula: C22H29Cl3N2O6
MW: 523.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight523.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count13
Exact Mass522.109120
Monoisotopic Mass522.109120
Topological Polar Surface Area109 Ų
Heavy Atom Count33
Formal Charge0
Complexity727
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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