decanedioic acid;4-[[2-[1-(pyridin-4-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine

C28H34N6O4 — CID 139176950

IUPACdecanedioic acid;4-[[2-[1-(pyridin-4-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine
SMILESO=C(O)CCCCCCCCC(=O)O.c1cc(Cn2ccnc2-c2nccn2Cc2ccncc2)ccn1
InChIInChI=1S/C18H16N6.C10H18O4/c1-5-19-6-2-15(1)13-23-11-9-21-17(23)18-22-10-12-24(18)14-16-3-7-20-8-4-16;11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-12H,13-14H2;1-8H2,(H,11,12)(H,13,14)
InChIKeyFFHCHXGRPOUJCE-UHFFFAOYSA-N
MW518.62 g/mol
LogP4.91
Rot. Bonds14

About decanedioic acid;4-[[2-[1-(pyridin-4-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine

decanedioic acid;4-[[2-[1-(pyridin-4-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine (PubChem CID 139176950) has the molecular formula C28H34N6O4 and a molecular weight of 518.62 g/mol. Its IUPAC name is decanedioic acid;4-[[2-[1-(pyridin-4-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine.

Molecular Properties

Compound Namedecanedioic acid;4-[[2-[1-(pyridin-4-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine
PubChem CID139176950
Molecular FormulaC28H34N6O4
Molecular Weight518.62 g/mol
Exact Mass518.26
IUPAC Namedecanedioic acid;4-[[2-[1-(pyridin-4-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine
SMILESO=C(O)CCCCCCCCC(=O)O.c1cc(Cn2ccnc2-c2nccn2Cc2ccncc2)ccn1
InChIInChI=1S/C18H16N6.C10H18O4/c1-5-19-6-2-15(1)13-23-11-9-21-17(23)18-22-10-12-24(18)14-16-3-7-20-8-4-16;11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-12H,13-14H2;1-8H2,(H,11,12)(H,13,14)
InChIKeyFFHCHXGRPOUJCE-UHFFFAOYSA-N
XLogP4.91
TPSA136.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.62
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 decanedioic acid;4-[[2-[1-(pyridin-4-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine?
The IUPAC name of decanedioic acid;4-[[2-[1-(pyridin-4-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine (CID 139176950) is decanedioic acid;4-[[2-[1-(pyridin-4-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine.
What is the SMILES notation for decanedioic acid;4-[[2-[1-(pyridin-4-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine?
The canonical SMILES for decanedioic acid;4-[[2-[1-(pyridin-4-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine is O=C(O)CCCCCCCCC(=O)O.c1cc(Cn2ccnc2-c2nccn2Cc2ccncc2)ccn1.
What is the InChIKey of decanedioic acid;4-[[2-[1-(pyridin-4-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine?
The InChIKey is FFHCHXGRPOUJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6.C10H18O4/c1-5-19-6-2-15(1)13-23-11-9-21-17(23)18-22-10-12-24(18)14-16-3-7-20-8-4-16;11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-12H,13-14H2;1-8H2,(H,11,12)(H,13,14).
What are the key properties of decanedioic acid;4-[[2-[1-(pyridin-4-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine?
decanedioic acid;4-[[2-[1-(pyridin-4-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine has a molecular weight of 518.62 g/mol, XLogP of 4.91, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for decanedioic acid;4-[[2-[1-(pyridin-4-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine is sourced from PubChem (CID 139176950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).