bis(3-aminobenzoic acid);bis(4-(2-pyridin-4-ylethyl)pyridine)

C38H38N6O4 — CID 139078872

IUPACbis(3-aminobenzoic acid);bis(4-(2-pyridin-4-ylethyl)pyridine)
SMILESNc1cccc(C(=O)O)c1.Nc1cccc(C(=O)O)c1.c1cc(CCc2ccncc2)ccn1.c1cc(CCc2ccncc2)ccn1
InChIInChI=1S/2C12H12N2.2C7H7NO2/c2*1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;2*8-6-3-1-2-5(4-6)7(9)10/h2*3-10H,1-2H2;2*1-4H,8H2,(H,9,10)
InChIKeyGVHDBVSJRYCGSW-UHFFFAOYSA-N
MW642.76 g/mol
LogP6.46
Rot. Bonds8

About bis(3-aminobenzoic acid);bis(4-(2-pyridin-4-ylethyl)pyridine)

bis(3-aminobenzoic acid);bis(4-(2-pyridin-4-ylethyl)pyridine) (PubChem CID 139078872) has the molecular formula C38H38N6O4 and a molecular weight of 642.76 g/mol. Its IUPAC name is bis(3-aminobenzoic acid);bis(4-(2-pyridin-4-ylethyl)pyridine).

Molecular Properties

Compound Namebis(3-aminobenzoic acid);bis(4-(2-pyridin-4-ylethyl)pyridine)
PubChem CID139078872
Molecular FormulaC38H38N6O4
Molecular Weight642.76 g/mol
Exact Mass642.30
IUPAC Namebis(3-aminobenzoic acid);bis(4-(2-pyridin-4-ylethyl)pyridine)
SMILESNc1cccc(C(=O)O)c1.Nc1cccc(C(=O)O)c1.c1cc(CCc2ccncc2)ccn1.c1cc(CCc2ccncc2)ccn1
InChIInChI=1S/2C12H12N2.2C7H7NO2/c2*1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;2*8-6-3-1-2-5(4-6)7(9)10/h2*3-10H,1-2H2;2*1-4H,8H2,(H,9,10)
InChIKeyGVHDBVSJRYCGSW-UHFFFAOYSA-N
XLogP6.46
TPSA178.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.76
LogP ≤ 56.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze bis(3-aminobenzoic acid);bis(4-(2-pyridin-4-ylethyl)pyridine) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(Pyridin-4-ylmethyl)-amino]-benzoic acid
CID 935190
5-Phenylbenzo[c][2,6]naphthyridine-8-carboxylic acid
CID 25253303
5-(3-Aminophenyl)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 25253460
4-([2,2':6',2''-Terpyridin]-4'-yl)benzoic Acid
CID 15903886
5-Pyridin-4-ylbenzo[c][2,6]naphthyridine-8-carboxylic acid
CID 57400204
3-(4-Piperidin-4-ylphenyl)-5-(pyridine-4-carbonylamino)benzoic acid
CID 155564566
Bis(isothiocyanato)bis(2,2'-bipyridyl-4,4'-dicarboxylato)ruthenium(II)
CID 10985370
5-Pyridin-3-ylbenzo[c][2,6]naphthyridine-8-carboxylic acid
CID 57400203
3-(3-Acetamidophenyl)-5-pyridin-4-ylbenzoic acid
CID 145955389
3-[(4-Methylbenzoyl)amino]-5-pyridin-4-ylbenzoic acid
CID 164608754
Ruthenium bis(bipyridine)dicarboxybipyridine
CID 3081541
3,5-Bis((bis(2-pyridylmethyl)amino)methyl)benzoic acid
CID 66690508

Frequently Asked Questions

What is the IUPAC name of bis(3-aminobenzoic acid);bis(4-(2-pyridin-4-ylethyl)pyridine)?
The IUPAC name of bis(3-aminobenzoic acid);bis(4-(2-pyridin-4-ylethyl)pyridine) (CID 139078872) is bis(3-aminobenzoic acid);bis(4-(2-pyridin-4-ylethyl)pyridine).
What is the SMILES notation for bis(3-aminobenzoic acid);bis(4-(2-pyridin-4-ylethyl)pyridine)?
The canonical SMILES for bis(3-aminobenzoic acid);bis(4-(2-pyridin-4-ylethyl)pyridine) is Nc1cccc(C(=O)O)c1.Nc1cccc(C(=O)O)c1.c1cc(CCc2ccncc2)ccn1.c1cc(CCc2ccncc2)ccn1.
What is the InChIKey of bis(3-aminobenzoic acid);bis(4-(2-pyridin-4-ylethyl)pyridine)?
The InChIKey is GVHDBVSJRYCGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H12N2.2C7H7NO2/c2*1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;2*8-6-3-1-2-5(4-6)7(9)10/h2*3-10H,1-2H2;2*1-4H,8H2,(H,9,10).
What are the key properties of bis(3-aminobenzoic acid);bis(4-(2-pyridin-4-ylethyl)pyridine)?
bis(3-aminobenzoic acid);bis(4-(2-pyridin-4-ylethyl)pyridine) has a molecular weight of 642.76 g/mol, XLogP of 6.46, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-aminobenzoic acid);bis(4-(2-pyridin-4-ylethyl)pyridine) is sourced from PubChem (CID 139078872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).