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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 17010-68-3, J12ssb9864, Diethyl-[2-[(2-hydroxy-2,2-diphenylacetyl)-methylamino]ethyl]-methylazanium, Unii-j12ssb9864, Benzomethamine ion, (2-(n-benziloyl-n-methylamino)ethyl)diethylmethylammonium chloride

Molecular Formula

C₂₂H₃₁N₂O₂+

Molecular Weight

355.5 g/mol

InChI Key

XCEPXSCPQIRLCL-UHFFFAOYSA-N

FDA UNII

J12SSB9864

1 2D Structure

Benzomethamine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

diethyl-[2-[(2-hydroxy-2,2-diphenylacetyl)-methylamino]ethyl]-methylazanium

2.1.2 InChI

InChI=1S/C22H31N2O2/c1-5-24(4,6-2)18-17-23(3)21(25)22(26,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-16,26H,5-6,17-18H2,1-4H3/q+1

2.1.3 InChI Key

XCEPXSCPQIRLCL-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC[N+](C)(CC)CCN(C)C(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O

2.2 Other Identifiers

2.2.1 UNII

J12SSB9864

2.3 Synonyms

2.3.1 MeSH Synonyms

1. (2-(n-benziloyl-n-methylamino)ethyl)diethylmethylammonium Chloride

2.3.2 Depositor-Supplied Synonyms

1. 17010-68-3

2. J12ssb9864

3. Diethyl-[2-[(2-hydroxy-2,2-diphenylacetyl)-methylamino]ethyl]-methylazanium

4. Unii-j12ssb9864

5. Benzomethamine Ion

6. (2-(n-benziloyl-n-methylamino)ethyl)diethylmethylammonium Chloride

7. Benzomethamine Cation

8. Dtxsid40168799

9. Chebi:135501

10. Q27281008

11. (2-(n-benziloyl-n-methylamino)ethyl)diethylmethylammonium

12. Ethanaminium, N,n-diethyl-2-((hydroxydiphenylacetyl)methylamino)-n-methyl-

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₃₁N₂O₂+
Molecular Weight	355.5 g/mol
XLogP3	3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	8
Exact Mass	355.238553236 g/mol
Monoisotopic Mass	355.238553236 g/mol
Topological Polar Surface Area	40.5 Å²
Heavy Atom Count	26
Formal Charge	1
Complexity	417
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1