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4-Aminopyridinium 4-aminobenzoate dihydrate

PubChem CID
139060701
Structure
4-Aminopyridinium 4-aminobenzoate dihydrate_small.png
4-Aminopyridinium 4-aminobenzoate dihydrate__Crystal_Structure.png
Molecular Formula
Synonyms
4-aminopyridinium 4-aminobenzoate dihydrate
Molecular Weight
534.6 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2019-10-03
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
4-Aminopyridinium 4-aminobenzoate dihydrate.png

1.2 3D Status

Conformer generation is disallowed since mixture or salt

1.3 Crystal Structures

COD Number
Associated Article
Jebas, Samuel Robinson; Sinthiya, A.; Ravindran Durai Nayagam, B.; Schollmeyer, Dieter; Raj, S. Alfred Cecil. 4-Aminopyridinium 4-aminobenzoate dihydrate and 4-aminopyridinium nicotinate. Acta Crystallographica Section C 2009;65(7):o361-o364. DOI: 10.1107/S0108270109021106
Crystal Structure Depiction
Crystal Structure Depiction
Hermann-Mauguin space group symbol
C 1 c 1
Hall space group symbol
C -2yc
Space group number
9
a
18.9692 Å
b
7.8092 Å
c
19.5944 Å
α
90.00 °
β
112.213 °
γ
90.00 °
Z
8
Z'
2
Residual factor
0.0585
Component
2 x Nc1cc[nH+]cc1 (4-Aminopyridinium)
Component
4 x O (Water)
Component
2 x [O-]C(=O)c1ccc(cc1)N (4-Aminobenzoate)

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-aminobenzoate;pyridin-1-ium-4-amine;tetrahydrate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/2C7H7NO2.2C5H6N2.4H2O/c2*8-6-3-1-5(2-4-6)7(9)10;2*6-5-1-3-7-4-2-5;;;;/h2*1-4H,8H2,(H,9,10);2*1-4H,(H2,6,7);4*1H2
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

IMFNQRLEOMJAPT-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

C1=CC(=CC=C1C(=O)[O-])N.C1=CC(=CC=C1C(=O)[O-])N.C1=C[NH+]=CC=C1N.C1=C[NH+]=CC=C1N.O.O.O.O
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

2.2 Molecular Formula

C24H34N6O8
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Synonyms

2.3.1 MeSH Entry Terms

4-aminopyridinium 4-aminobenzoate dihydrate

2.3.2 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
534.6 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
10
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
12
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
534.24381206 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
534.24381206 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
217Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
38
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
170
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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
0
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
8
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.06.18)

5 Literature

5.1 Consolidated References

5.2 NLM Curated PubMed Citations

5.3 Chemical Co-Occurrences in Literature

6 Classification

6.1 MeSH Tree

7 Information Sources

  1. Crystallography Open Database (COD)
    LICENSE
    All data in the COD and the database itself are dedicated to the public domain and licensed under the CC0 License. Users of the data should acknowledge the original authors of the structural data.
    https://creativecommons.org/publicdomain/zero/1.0/
  2. PubChem
  3. 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
    4-aminopyridinium 4-aminobenzoate dihydrate
    https://www.ncbi.nlm.nih.gov/mesh/67542991
CONTENTS