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

C34H40N4O8 — CID 139146853

IUPACbis(pentanedioic acid);bis(4-(2-pyridin-4-ylethyl)pyridine)
SMILESO=C(O)CCCC(=O)O.O=C(O)CCCC(=O)O.c1cc(CCc2ccncc2)ccn1.c1cc(CCc2ccncc2)ccn1
InChIInChI=1S/2C12H12N2.2C5H8O4/c2*1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;2*6-4(7)2-1-3-5(8)9/h2*3-10H,1-2H2;2*1-3H2,(H,6,7)(H,8,9)
InChIKeyPJEVYNKYCVNPQN-UHFFFAOYSA-N
MW632.71 g/mol
LogP5.18
Rot. Bonds14

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

bis(pentanedioic acid);bis(4-(2-pyridin-4-ylethyl)pyridine) (PubChem CID 139146853) has the molecular formula C34H40N4O8 and a molecular weight of 632.71 g/mol. Its IUPAC name is bis(pentanedioic acid);bis(4-(2-pyridin-4-ylethyl)pyridine).

Molecular Properties

Compound Namebis(pentanedioic acid);bis(4-(2-pyridin-4-ylethyl)pyridine)
PubChem CID139146853
Molecular FormulaC34H40N4O8
Molecular Weight632.71 g/mol
Exact Mass632.28
IUPAC Namebis(pentanedioic acid);bis(4-(2-pyridin-4-ylethyl)pyridine)
SMILESO=C(O)CCCC(=O)O.O=C(O)CCCC(=O)O.c1cc(CCc2ccncc2)ccn1.c1cc(CCc2ccncc2)ccn1
InChIInChI=1S/2C12H12N2.2C5H8O4/c2*1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;2*6-4(7)2-1-3-5(8)9/h2*3-10H,1-2H2;2*1-3H2,(H,6,7)(H,8,9)
InChIKeyPJEVYNKYCVNPQN-UHFFFAOYSA-N
XLogP5.18
TPSA200.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.71
LogP ≤ 55.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze bis(pentanedioic 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

Frequently Asked Questions

What is the IUPAC name of bis(pentanedioic acid);bis(4-(2-pyridin-4-ylethyl)pyridine)?
The IUPAC name of bis(pentanedioic acid);bis(4-(2-pyridin-4-ylethyl)pyridine) (CID 139146853) is bis(pentanedioic acid);bis(4-(2-pyridin-4-ylethyl)pyridine).
What is the SMILES notation for bis(pentanedioic acid);bis(4-(2-pyridin-4-ylethyl)pyridine)?
The canonical SMILES for bis(pentanedioic acid);bis(4-(2-pyridin-4-ylethyl)pyridine) is O=C(O)CCCC(=O)O.O=C(O)CCCC(=O)O.c1cc(CCc2ccncc2)ccn1.c1cc(CCc2ccncc2)ccn1.
What is the InChIKey of bis(pentanedioic acid);bis(4-(2-pyridin-4-ylethyl)pyridine)?
The InChIKey is PJEVYNKYCVNPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H12N2.2C5H8O4/c2*1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;2*6-4(7)2-1-3-5(8)9/h2*3-10H,1-2H2;2*1-3H2,(H,6,7)(H,8,9).
What are the key properties of bis(pentanedioic acid);bis(4-(2-pyridin-4-ylethyl)pyridine)?
bis(pentanedioic acid);bis(4-(2-pyridin-4-ylethyl)pyridine) has a molecular weight of 632.71 g/mol, XLogP of 5.18, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(pentanedioic acid);bis(4-(2-pyridin-4-ylethyl)pyridine) is sourced from PubChem (CID 139146853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).