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3-(1,3-Dipropyl-3-pyrrolidinyl)phenol citrate

PubChem CID
115767
Structure
3-(1,3-Dipropyl-3-pyrrolidinyl)phenol citrate_small.png
Molecular Formula
Synonyms
  • 64047-89-8
  • 3-(1,3-Dipropylpyrrolidin-3-yl)phenol 2-hydroxypropane-1,2,3-tricarboxylate
  • 3-(1,3-Dipropyl-3-pyrrolidinyl)phenol citrate
  • Phenol, 3-(1,3-dipropyl-3-pyrrolidinyl)-, citrate
  • Pyrrolidine, 1,3-dipropyl-3-(m-hydroxyphenyl)- citrate
Molecular Weight
439.5 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-08-08
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
3-(1,3-Dipropyl-3-pyrrolidinyl)phenol citrate.png

1.2 3D Status

Conformer generation is disallowed since mixture or salt

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-(1,3-dipropylpyrrolidin-3-yl)phenol;2-hydroxypropane-1,2,3-tricarboxylic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C16H25NO.C6H8O7/c1-3-8-16(9-11-17(13-16)10-4-2)14-6-5-7-15(18)12-14;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-7,12,18H,3-4,8-11,13H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

DZWBXUZKTNVHRL-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

CCCC1(CCN(C1)CCC)C2=CC(=CC=C2)O.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)

2.2 Molecular Formula

C22H33NO8
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 CAS

64047-89-8

2.3.2 DSSTox Substance ID

2.3.3 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
439.5 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
9
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
10
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
439.22061701 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
439.22061701 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
156Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
31
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
483
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
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
1
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
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)

5 Chemical Vendors

6 Toxicity

6.1 Toxicological Information

6.1.1 Acute Effects

7 Classification

7.1 ChemIDplus

8 Information Sources

  1. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. EPA DSSTox
    2-Hydroxypropane-1,2,3-tricarboxylic acid--3-(1,3-dipropylpyrrolidin-3-yl)phenol (1/1)
    https://comptox.epa.gov/dashboard/DTXSID80982254
  3. Wikidata
    2-Hydroxypropane-1,2,3-tricarboxylic acid--3-(1,3-dipropylpyrrolidin-3-yl)phenol (1/1)
    https://www.wikidata.org/wiki/Q82968918
  4. PubChem
CONTENTS