bis(4-aminobenzoic acid);4-(2-pyridin-4-ylethyl)pyridine

C26H26N4O4 — CID 139079169

IUPACbis(4-aminobenzoic acid);4-(2-pyridin-4-ylethyl)pyridine
SMILESNc1ccc(C(=O)O)cc1.Nc1ccc(C(=O)O)cc1.c1cc(CCc2ccncc2)ccn1
InChIInChI=1S/C12H12N2.2C7H7NO2/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;2*8-6-3-1-5(2-4-6)7(9)10/h3-10H,1-2H2;2*1-4H,8H2,(H,9,10)
InChIKeyYEHSIJFVTJVRAF-UHFFFAOYSA-N
MW458.52 g/mol
LogP4.20
Rot. Bonds5

About bis(4-aminobenzoic acid);4-(2-pyridin-4-ylethyl)pyridine

bis(4-aminobenzoic acid);4-(2-pyridin-4-ylethyl)pyridine (PubChem CID 139079169) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is bis(4-aminobenzoic acid);4-(2-pyridin-4-ylethyl)pyridine.

Molecular Properties

Compound Namebis(4-aminobenzoic acid);4-(2-pyridin-4-ylethyl)pyridine
PubChem CID139079169
Molecular FormulaC26H26N4O4
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC Namebis(4-aminobenzoic acid);4-(2-pyridin-4-ylethyl)pyridine
SMILESNc1ccc(C(=O)O)cc1.Nc1ccc(C(=O)O)cc1.c1cc(CCc2ccncc2)ccn1
InChIInChI=1S/C12H12N2.2C7H7NO2/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;2*8-6-3-1-5(2-4-6)7(9)10/h3-10H,1-2H2;2*1-4H,8H2,(H,9,10)
InChIKeyYEHSIJFVTJVRAF-UHFFFAOYSA-N
XLogP4.20
TPSA152.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 54.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 192744
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CID 9942424
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CID 45377880
4'-[(2-Phenylethyl)carbamoyl][2,2'-Bipyridine]-4-Carboxylic Acid
CID 45378188
4-(2-Cyano-3-pyridin-4-yl-acryloylamino)-benzoic acid
CID 801802
3-Methyl-4-[(pyridin-4-ylmethyl)-amino]-benzoic acid
CID 6471268
4-[(2E)-2-(pyridin-4-ylmethylene)hydrazino]benzoic acid
CID 9569684
3-(Pyridin-2-yl)benzoic acid
CID 5152592
4-(Pyridine-2-amido)benzoic acid
CID 16770258
3,5-Di(Pyridin-4-Yl)benzoic Acid
CID 46316420
3-[[4-(Pyridin-4-ylmethyl)phenyl]sulfamoyl]benzoic acid
CID 4848534
4-{[1-Methyl-3-oxo-3-(3-pyridinyl)-1-propenyl]amino}benzoic acid
CID 5408044

Frequently Asked Questions

What is the IUPAC name of bis(4-aminobenzoic acid);4-(2-pyridin-4-ylethyl)pyridine?
The IUPAC name of bis(4-aminobenzoic acid);4-(2-pyridin-4-ylethyl)pyridine (CID 139079169) is bis(4-aminobenzoic acid);4-(2-pyridin-4-ylethyl)pyridine.
What is the SMILES notation for bis(4-aminobenzoic acid);4-(2-pyridin-4-ylethyl)pyridine?
The canonical SMILES for bis(4-aminobenzoic acid);4-(2-pyridin-4-ylethyl)pyridine is Nc1ccc(C(=O)O)cc1.Nc1ccc(C(=O)O)cc1.c1cc(CCc2ccncc2)ccn1.
What is the InChIKey of bis(4-aminobenzoic acid);4-(2-pyridin-4-ylethyl)pyridine?
The InChIKey is YEHSIJFVTJVRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2.2C7H7NO2/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;2*8-6-3-1-5(2-4-6)7(9)10/h3-10H,1-2H2;2*1-4H,8H2,(H,9,10).
What are the key properties of bis(4-aminobenzoic acid);4-(2-pyridin-4-ylethyl)pyridine?
bis(4-aminobenzoic acid);4-(2-pyridin-4-ylethyl)pyridine has a molecular weight of 458.52 g/mol, XLogP of 4.20, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-aminobenzoic acid);4-(2-pyridin-4-ylethyl)pyridine is sourced from PubChem (CID 139079169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).