Mecloxamine Citrate

Synopsis, Chemistry

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Also known as: 5964-37-4, 26g46g752s, 1-propanamine, 2-(1-(4-chlorophenyl)-1-phenylethoxy)-n,n-dimethyl-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1), 56050-03-4, 2-[1-(4-chlorophenyl)-1-phenylethoxy]-n,n-dimethylpropan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid, Einecs 227-744-0

Molecular Formula

C₂₅H₃₂ClNO₈

Molecular Weight

510.0 g/mol

InChI Key

NWXYYVAVFTZHND-UHFFFAOYSA-N

FDA UNII

26G46G752S

1 2D Structure

Mecloxamine Citrate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[1-(4-chlorophenyl)-1-phenylethoxy]-N,N-dimethylpropan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid

2.1.2 InChI

InChI=1S/C19H24ClNO.C6H8O7/c1-15(14-21(3)4)22-19(2,16-8-6-5-7-9-16)17-10-12-18(20)13-11-17;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-13,15H,14H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

2.1.3 InChI Key

NWXYYVAVFTZHND-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(CN(C)C)OC(C)(C1=CC=CC=C1)C2=CC=C(C=C2)Cl.C(C(=O)O)C(CC(=O)O)(C(=O)O)O

2.2 Other Identifiers

2.2.1 UNII

26G46G752S

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 5964-37-4

2. 26g46g752s

3. 1-propanamine, 2-(1-(4-chlorophenyl)-1-phenylethoxy)-n,n-dimethyl-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)

4. 56050-03-4

5. 2-[1-(4-chlorophenyl)-1-phenylethoxy]-n,n-dimethylpropan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic Acid

6. Einecs 227-744-0

7. Unii-26g46g752s

8. Schembl5705589

9. Dtxsid70975034

10. Mecloxamine Citrate [who-dd]

11. Q27254093

12. 2-hydroxypropane-1,2,3-tricarboxylic Acid--2-[1-(4-chlorophenyl)-1-phenylethoxy]-n,n-dimethylpropan-1-amine (1/1)

2.4 Create Date

2006-04-29

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₃₂ClNO₈
Molecular Weight	510.0 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	11
Exact Mass	509.1816447 g/mol
Monoisotopic Mass	509.1816447 g/mol
Topological Polar Surface Area	145 Å²
Heavy Atom Count	35
Formal Charge	0
Complexity	549
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2