4-Aminopyridinium 4-aminobenzoate dihydrate
PubChem CID
139060701
Structure
Molecular Formula
Synonyms
4-aminopyridinium 4-aminobenzoate dihydrate
Molecular Weight
534.6 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Component Compounds
Dates
- Create:2019-10-03
- Modify:2024-12-07
Chemical Structure Depiction
Conformer generation is disallowed since mixture or salt
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
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)
4-aminobenzoate;pyridin-1-ium-4-amine;tetrahydrate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
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)
IMFNQRLEOMJAPT-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
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)
C24H34N6O8
Computed by PubChem 2.1 (PubChem release 2019.06.18)
4-aminopyridinium 4-aminobenzoate dihydrate
Property Name
Property Value
Reference
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)
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Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- Crystallography Open Database (COD)LICENSEAll 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/
- PubChem
- Medical Subject Headings (MeSH)LICENSEWorks 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.html4-aminopyridinium 4-aminobenzoate dihydratehttps://www.ncbi.nlm.nih.gov/mesh/67542991
CONTENTS