tetrakis(4-aminobenzoic acid);4-pyridin-1-ium-4-ylpyridin-1-ium;bis(4-pyridin-4-ylpyridine);diperchlorate;dihydrate

C58H58Cl2N10O18 — CID 139075878

IUPACtetrakis(4-aminobenzoic acid);4-pyridin-1-ium-4-ylpyridin-1-ium;bis(4-pyridin-4-ylpyridine);diperchlorate;dihydrate
SMILESNc1ccc(C(=O)O)cc1.Nc1ccc(C(=O)O)cc1.Nc1ccc(C(=O)O)cc1.Nc1ccc(C(=O)O)cc1.O.O.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1cc(-c2cc[nH+]cc2)cc[nH+]1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/3C10H8N2.4C7H7NO2.2ClHO4.2H2O/c3*1-5-11-6-2-9(1)10-3-7-12-8-4-10;4*8-6-3-1-5(2-4-6)7(9)10;2*2-1(3,4)5;;/h3*1-8H;4*1-4H,8H2,(H,9,10);2*(H,2,3,4,5);2*1H2
InChIKeyXFGNXBXNFCPXJY-UHFFFAOYSA-N
MW1254.06 g/mol
LogP-2.02
Rot. Bonds7

About tetrakis(4-aminobenzoic acid);4-pyridin-1-ium-4-ylpyridin-1-ium;bis(4-pyridin-4-ylpyridine);diperchlorate;dihydrate

tetrakis(4-aminobenzoic acid);4-pyridin-1-ium-4-ylpyridin-1-ium;bis(4-pyridin-4-ylpyridine);diperchlorate;dihydrate (PubChem CID 139075878) has the molecular formula C58H58Cl2N10O18 and a molecular weight of 1254.06 g/mol. Its IUPAC name is tetrakis(4-aminobenzoic acid);4-pyridin-1-ium-4-ylpyridin-1-ium;bis(4-pyridin-4-ylpyridine);diperchlorate;dihydrate.

Molecular Properties

Compound Nametetrakis(4-aminobenzoic acid);4-pyridin-1-ium-4-ylpyridin-1-ium;bis(4-pyridin-4-ylpyridine);diperchlorate;dihydrate
PubChem CID139075878
Molecular FormulaC58H58Cl2N10O18
Molecular Weight1254.06 g/mol
Exact Mass1252.33
IUPAC Nametetrakis(4-aminobenzoic acid);4-pyridin-1-ium-4-ylpyridin-1-ium;bis(4-pyridin-4-ylpyridine);diperchlorate;dihydrate
SMILESNc1ccc(C(=O)O)cc1.Nc1ccc(C(=O)O)cc1.Nc1ccc(C(=O)O)cc1.Nc1ccc(C(=O)O)cc1.O.O.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1cc(-c2cc[nH+]cc2)cc[nH+]1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/3C10H8N2.4C7H7NO2.2ClHO4.2H2O/c3*1-5-11-6-2-9(1)10-3-7-12-8-4-10;4*8-6-3-1-5(2-4-6)7(9)10;2*2-1(3,4)5;;/h3*1-8H;4*1-4H,8H2,(H,9,10);2*(H,2,3,4,5);2*1H2
InChIKeyXFGNXBXNFCPXJY-UHFFFAOYSA-N
XLogP-2.02
TPSA580.60 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds7
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001254.06
LogP ≤ 5-2.02
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Tris(4-pyridin-4-ylpyridine);hexakis(2-[3-(trifluoromethyl)anilino]benzoic acid)
CID 139044817
4-Aminopyridinium 4-aminobenzoate dihydrate
CID 139060701
1,1'-Bis(4-carboxyphenyl)-[4,4'-bipyridine]-1,1'-diium chloride
CID 139205909
Benzoic acid;manganese;tetrakis(2-pyridin-2-ylpyridine);diperchlorate
CID 15377128
Pyridinium acetate butyrate chloride formate benzoate acetate
CID 129822100
Hemi(4,4'-bipyridinium) hexafluoridophosphate bis(4-aminobenzoic acid) 4,4'-bipyridine monohydrate
CID 139076057
3-Aminobenzoic acid-1,2-bis(4-pyridyl)ethane (1/1)
CID 139078872
4-Aminobenzoic acid-1,2-bis(4-pyridyl)ethane (2/1)
CID 139079169
3-Aminobenzoic acid-4,4'-bipyridine (2/3)
CID 139084334
Cobalt(II) Dimer
CID 139086413
Bis(mu-4-nitrobenzoato-kappa^2^O:O')bis[bis(4-methylpyridine-kappaN)(4-nitrobenzoato-kappa^2^O,O')manganese(II)]
CID 139088179
Dicopper;tris(4-pyridin-4-ylpyridine);tetrabenzoate
CID 139145455

Frequently Asked Questions

What is the IUPAC name of tetrakis(4-aminobenzoic acid);4-pyridin-1-ium-4-ylpyridin-1-ium;bis(4-pyridin-4-ylpyridine);diperchlorate;dihydrate?
The IUPAC name of tetrakis(4-aminobenzoic acid);4-pyridin-1-ium-4-ylpyridin-1-ium;bis(4-pyridin-4-ylpyridine);diperchlorate;dihydrate (CID 139075878) is tetrakis(4-aminobenzoic acid);4-pyridin-1-ium-4-ylpyridin-1-ium;bis(4-pyridin-4-ylpyridine);diperchlorate;dihydrate.
What is the SMILES notation for tetrakis(4-aminobenzoic acid);4-pyridin-1-ium-4-ylpyridin-1-ium;bis(4-pyridin-4-ylpyridine);diperchlorate;dihydrate?
The canonical SMILES for tetrakis(4-aminobenzoic acid);4-pyridin-1-ium-4-ylpyridin-1-ium;bis(4-pyridin-4-ylpyridine);diperchlorate;dihydrate is Nc1ccc(C(=O)O)cc1.Nc1ccc(C(=O)O)cc1.Nc1ccc(C(=O)O)cc1.Nc1ccc(C(=O)O)cc1.O.O.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1cc(-c2cc[nH+]cc2)cc[nH+]1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.
What is the InChIKey of tetrakis(4-aminobenzoic acid);4-pyridin-1-ium-4-ylpyridin-1-ium;bis(4-pyridin-4-ylpyridine);diperchlorate;dihydrate?
The InChIKey is XFGNXBXNFCPXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/3C10H8N2.4C7H7NO2.2ClHO4.2H2O/c3*1-5-11-6-2-9(1)10-3-7-12-8-4-10;4*8-6-3-1-5(2-4-6)7(9)10;2*2-1(3,4)5;;/h3*1-8H;4*1-4H,8H2,(H,9,10);2*(H,2,3,4,5);2*1H2.
What are the key properties of tetrakis(4-aminobenzoic acid);4-pyridin-1-ium-4-ylpyridin-1-ium;bis(4-pyridin-4-ylpyridine);diperchlorate;dihydrate?
tetrakis(4-aminobenzoic acid);4-pyridin-1-ium-4-ylpyridin-1-ium;bis(4-pyridin-4-ylpyridine);diperchlorate;dihydrate has a molecular weight of 1254.06 g/mol, XLogP of -2.02, 7 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(4-aminobenzoic acid);4-pyridin-1-ium-4-ylpyridin-1-ium;bis(4-pyridin-4-ylpyridine);diperchlorate;dihydrate is sourced from PubChem (CID 139075878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).