Procaine Merethoxylline

Synopsis, Chemistry

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Also known as: Merethoxylline procaine, 60064-28-0, Procaine merethoxylline [orange book], O77d636vyn, Procaine merethoxylline component of dicurin procaine, [3-[[2-(carboxymethoxy)benzoyl]amino]-2-(2-methoxyethoxy)propyl]mercury(1+);2-(diethylamino)ethyl 4-aminobenzoate;hydroxide

Molecular Formula

C₂₈H₄₁HgN₃O₉

Molecular Weight

764.2 g/mol

InChI Key

XRCLWOYOVQUZLE-UHFFFAOYSA-M

FDA UNII

O77D636VYN

1 2D Structure

Procaine Merethoxylline

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[3-[[2-(carboxymethoxy)benzoyl]amino]-2-(2-methoxyethoxy)propyl]mercury(1+);2-(diethylamino)ethyl 4-aminobenzoate;hydroxide

2.1.2 InChI

InChI=1S/C15H20NO6.C13H20N2O2.Hg.H2O/c1-11(21-8-7-20-2)9-16-15(19)12-5-3-4-6-13(12)22-10-14(17)18;1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11;;/h3-6,11H,1,7-10H2,2H3,(H,16,19)(H,17,18);5-8H,3-4,9-10,14H2,1-2H3;;1H2/q;;+1;/p-1

2.1.3 InChI Key

XRCLWOYOVQUZLE-UHFFFAOYSA-M

2.1.4 Canonical SMILES

CCN(CC)CCOC(=O)C1=CC=C(C=C1)N.COCCOC(CNC(=O)C1=CC=CC=C1OCC(=O)O)C[Hg+].[OH-]

2.2 Other Identifiers

2.2.1 UNII

O77D636VYN

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Merethoxylline Procaine

2. 60064-28-0

3. Procaine Merethoxylline [orange Book]

4. O77d636vyn

5. Procaine Merethoxylline Component Of Dicurin Procaine

6. [3-[[2-(carboxymethoxy)benzoyl]amino]-2-(2-methoxyethoxy)propyl]mercury(1+);2-(diethylamino)ethyl 4-aminobenzoate;hydroxide

7. Merethoxyline Procaine

8. Unii-o77d636vyn

9. Q27285439

2.4 Create Date

2014-01-31

3 Chemical and Physical Properties

Molecular Formula	C₂₈H₄₁HgN₃O₉
Molecular Weight	764.2 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	18
Exact Mass	765.254923 g/mol
Monoisotopic Mass	765.254923 g/mol
Topological Polar Surface Area	151 Å²
Heavy Atom Count	41
Formal Charge	0
Complexity	589
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3