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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Zg9hej3bbr, Phenol, 4-(2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl)-, benzoate (1:1), 1147940-37-1, Unii-zg9hej3bbr, Schembl13278995, Desvenlafaxine benzoate [who-dd]

Molecular Formula

C₂₃H₃₁NO₄

Molecular Weight

385.5 g/mol

InChI Key

DGJCDBBBNQGOIR-UHFFFAOYSA-N

FDA UNII

ZG9HEJ3BBR

1 2D Structure

Desvenlafaxine Benzoate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

benzoic acid;4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol

2.1.2 InChI

InChI=1S/C16H25NO2.C7H6O2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16;8-7(9)6-4-2-1-3-5-6/h6-9,15,18-19H,3-5,10-12H2,1-2H3;1-5H,(H,8,9)

2.1.3 InChI Key

DGJCDBBBNQGOIR-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN(C)CC(C1=CC=C(C=C1)O)C2(CCCCC2)O.C1=CC=C(C=C1)C(=O)O

2.2 Other Identifiers

2.2.1 UNII

ZG9HEJ3BBR

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Zg9hej3bbr

2. Phenol, 4-(2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl)-, Benzoate (1:1)

3. 1147940-37-1

4. Unii-zg9hej3bbr

5. Schembl13278995

6. Desvenlafaxine Benzoate [who-dd]

7. Q27295462

2.4 Create Date

2009-05-25

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₃₁NO₄
Molecular Weight	385.5 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	385.22530847 g/mol
Monoisotopic Mass	385.22530847 g/mol
Topological Polar Surface Area	81 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	369
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	2