bis(1-pyridin-4-ylpropyl) nonanedioate

C25H34N2O4 — CID 139624049

IUPACbis(1-pyridin-4-ylpropyl) nonanedioate
SMILESCCC(OC(=O)CCCCCCCC(=O)OC(CC)c1ccncc1)c1ccncc1
InChIInChI=1S/C25H34N2O4/c1-3-22(20-12-16-26-17-13-20)30-24(28)10-8-6-5-7-9-11-25(29)31-23(4-2)21-14-18-27-19-15-21/h12-19,22-23H,3-11H2,1-2H3
InChIKeyXIOMRPANOPKMBS-UHFFFAOYSA-N
MW426.56 g/mol
LogP5.90
Rot. Bonds14

About bis(1-pyridin-4-ylpropyl) nonanedioate

bis(1-pyridin-4-ylpropyl) nonanedioate (PubChem CID 139624049) has the molecular formula C25H34N2O4 and a molecular weight of 426.56 g/mol. Its IUPAC name is bis(1-pyridin-4-ylpropyl) nonanedioate.

Molecular Properties

Compound Namebis(1-pyridin-4-ylpropyl) nonanedioate
PubChem CID139624049
Molecular FormulaC25H34N2O4
Molecular Weight426.56 g/mol
Exact Mass426.25
IUPAC Namebis(1-pyridin-4-ylpropyl) nonanedioate
SMILESCCC(OC(=O)CCCCCCCC(=O)OC(CC)c1ccncc1)c1ccncc1
InChIInChI=1S/C25H34N2O4/c1-3-22(20-12-16-26-17-13-20)30-24(28)10-8-6-5-7-9-11-25(29)31-23(4-2)21-14-18-27-19-15-21/h12-19,22-23H,3-11H2,1-2H3
InChIKeyXIOMRPANOPKMBS-UHFFFAOYSA-N
XLogP5.90
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(1-pyridin-4-ylpropyl) nonanedioate?
The IUPAC name of bis(1-pyridin-4-ylpropyl) nonanedioate (CID 139624049) is bis(1-pyridin-4-ylpropyl) nonanedioate.
What is the SMILES notation for bis(1-pyridin-4-ylpropyl) nonanedioate?
The canonical SMILES for bis(1-pyridin-4-ylpropyl) nonanedioate is CCC(OC(=O)CCCCCCCC(=O)OC(CC)c1ccncc1)c1ccncc1.
What is the InChIKey of bis(1-pyridin-4-ylpropyl) nonanedioate?
The InChIKey is XIOMRPANOPKMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O4/c1-3-22(20-12-16-26-17-13-20)30-24(28)10-8-6-5-7-9-11-25(29)31-23(4-2)21-14-18-27-19-15-21/h12-19,22-23H,3-11H2,1-2H3.
What are the key properties of bis(1-pyridin-4-ylpropyl) nonanedioate?
bis(1-pyridin-4-ylpropyl) nonanedioate has a molecular weight of 426.56 g/mol, XLogP of 5.90, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-pyridin-4-ylpropyl) nonanedioate is sourced from PubChem (CID 139624049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).