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

C26H30N6O4 — CID 139176955

IUPACoctanedioic acid;2-[[2-[1-(pyridin-2-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine
SMILESO=C(O)CCCCCCC(=O)O.c1ccc(Cn2ccnc2-c2nccn2Cc2ccccn2)nc1
InChIInChI=1S/C18H16N6.C8H14O4/c1-3-7-19-15(5-1)13-23-11-9-21-17(23)18-22-10-12-24(18)14-16-6-2-4-8-20-16;9-7(10)5-3-1-2-4-6-8(11)12/h1-12H,13-14H2;1-6H2,(H,9,10)(H,11,12)
InChIKeyLGOQWXYZZFXPNZ-UHFFFAOYSA-N
MW490.56 g/mol
LogP4.13
Rot. Bonds12

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

octanedioic acid;2-[[2-[1-(pyridin-2-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine (PubChem CID 139176955) has the molecular formula C26H30N6O4 and a molecular weight of 490.56 g/mol. Its IUPAC name is octanedioic acid;2-[[2-[1-(pyridin-2-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine.

Molecular Properties

Compound Nameoctanedioic acid;2-[[2-[1-(pyridin-2-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine
PubChem CID139176955
Molecular FormulaC26H30N6O4
Molecular Weight490.56 g/mol
Exact Mass490.23
IUPAC Nameoctanedioic acid;2-[[2-[1-(pyridin-2-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine
SMILESO=C(O)CCCCCCC(=O)O.c1ccc(Cn2ccnc2-c2nccn2Cc2ccccn2)nc1
InChIInChI=1S/C18H16N6.C8H14O4/c1-3-7-19-15(5-1)13-23-11-9-21-17(23)18-22-10-12-24(18)14-16-6-2-4-8-20-16;9-7(10)5-3-1-2-4-6-8(11)12/h1-12H,13-14H2;1-6H2,(H,9,10)(H,11,12)
InChIKeyLGOQWXYZZFXPNZ-UHFFFAOYSA-N
XLogP4.13
TPSA136.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 54.13
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 octanedioic acid;2-[[2-[1-(pyridin-2-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine?
The IUPAC name of octanedioic acid;2-[[2-[1-(pyridin-2-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine (CID 139176955) is octanedioic acid;2-[[2-[1-(pyridin-2-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine.
What is the SMILES notation for octanedioic acid;2-[[2-[1-(pyridin-2-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine?
The canonical SMILES for octanedioic acid;2-[[2-[1-(pyridin-2-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine is O=C(O)CCCCCCC(=O)O.c1ccc(Cn2ccnc2-c2nccn2Cc2ccccn2)nc1.
What is the InChIKey of octanedioic acid;2-[[2-[1-(pyridin-2-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine?
The InChIKey is LGOQWXYZZFXPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6.C8H14O4/c1-3-7-19-15(5-1)13-23-11-9-21-17(23)18-22-10-12-24(18)14-16-6-2-4-8-20-16;9-7(10)5-3-1-2-4-6-8(11)12/h1-12H,13-14H2;1-6H2,(H,9,10)(H,11,12).
What are the key properties of octanedioic acid;2-[[2-[1-(pyridin-2-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine?
octanedioic acid;2-[[2-[1-(pyridin-2-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine has a molecular weight of 490.56 g/mol, XLogP of 4.13, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for octanedioic acid;2-[[2-[1-(pyridin-2-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine is sourced from PubChem (CID 139176955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).