An official website of the United States government

Preparyl

PubChem CID
192856
Structure
Preparyl_small.png
Molecular Formula
Synonyms
  • Preparyl
  • 8061-70-9
  • N,N-dimethyl-4,4-diphenylbutan-2-amine;4,4-diphenylbutan-2-yl-ethyl-dimethylazanium;5-ethyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione;bromide
  • Benzenepropanaminium, N-ethyl-N,N,alpha-trimethyl-gamma-phenyl-, bromide, mixt. with 5-ethyl-5-(3-methylbutyl)-2,4,6(1H,3H,5H)-pyrimidinetrione and N,N,alpha-trimethyl-gamma-phenylbenzenepropanamine
Molecular Weight
842.0 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2005-08-09
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Preparyl.png

1.2 3D Status

Conformer generation is disallowed since too many atoms, MMFF94s unsupported atom valence, mixture or salt

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N,N-dimethyl-4,4-diphenylbutan-2-amine;4,4-diphenylbutan-2-yl-ethyl-dimethylazanium;5-ethyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione;bromide
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C20H28N.C18H23N.C11H18N2O3.BrH/c1-5-21(3,4)17(2)16-20(18-12-8-6-9-13-18)19-14-10-7-11-15-19;1-15(19(2)3)14-18(16-10-6-4-7-11-16)17-12-8-5-9-13-17;1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15;/h6-15,17,20H,5,16H2,1-4H3;4-13,15,18H,14H2,1-3H3;7H,4-6H2,1-3H3,(H2,12,13,14,15,16);1H/q+1;;;/p-1
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

MCULEIOOPLYWOI-UHFFFAOYSA-M
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

CCC1(C(=O)NC(=O)NC1=O)CCC(C)C.CC[N+](C)(C)C(C)CC(C1=CC=CC=C1)C2=CC=CC=C2.CC(CC(C1=CC=CC=C1)C2=CC=CC=C2)N(C)C.[Br-]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C49H69BrN4O3
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

8061-70-9

2.3.2 Wikidata

2.4 Synonyms

2.4.1 MeSH Entry Terms

Preparyl

2.4.2 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
842.0 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
15
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
840.45530 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
840.45530 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
78.5 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
57
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
787
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
2
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
4
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.05.07)

5 Chemical Vendors

6 Literature

6.1 Consolidated References

6.2 NLM Curated PubMed Citations

6.3 Chemical Co-Occurrences in Literature

6.4 Chemical-Disease Co-Occurrences in Literature

7 Patents

7.1 Depositor-Supplied Patent Identifiers

7.2 Chemical Co-Occurrences in Patents

8 Classification

8.1 MeSH Tree

8.2 ChemIDplus

9 Information Sources

  1. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. Wikidata
    N-Ethyl-N,N-dimethyl-4,4-diphenylbutan-2-aminium 5-ethyl-6-hydroxy-5-(3-methylbutyl)-2-oxo-2,5-dihydropyrimidin-4-olate--N,N-dimethyl-4,4-diphenylbutan-2-amine--hydrogen bromide (1/1/1/1)
    https://www.wikidata.org/wiki/Q82995238
  3. PubChem
  4. Medical Subject Headings (MeSH)
    LICENSE
    Works produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.
    https://www.nlm.nih.gov/copyright.html
  5. NCBI
CONTENTS