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

C28H32N6O8 — CID 139176953

IUPACbis(pentanedioic acid);4-[[2-[1-(pyridin-4-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine
SMILESO=C(O)CCCC(=O)O.O=C(O)CCCC(=O)O.c1cc(Cn2ccnc2-c2nccn2Cc2ccncc2)ccn1
InChIInChI=1S/C18H16N6.2C5H8O4/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;2*6-4(7)2-1-3-5(8)9/h1-12H,13-14H2;2*1-3H2,(H,6,7)(H,8,9)
InChIKeyLMVYPQCETZOIDR-UHFFFAOYSA-N
MW580.60 g/mol
LogP3.29
Rot. Bonds13

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

bis(pentanedioic acid);4-[[2-[1-(pyridin-4-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine (PubChem CID 139176953) has the molecular formula C28H32N6O8 and a molecular weight of 580.60 g/mol. Its IUPAC name is bis(pentanedioic acid);4-[[2-[1-(pyridin-4-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine.

Molecular Properties

Compound Namebis(pentanedioic acid);4-[[2-[1-(pyridin-4-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine
PubChem CID139176953
Molecular FormulaC28H32N6O8
Molecular Weight580.60 g/mol
Exact Mass580.23
IUPAC Namebis(pentanedioic acid);4-[[2-[1-(pyridin-4-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine
SMILESO=C(O)CCCC(=O)O.O=C(O)CCCC(=O)O.c1cc(Cn2ccnc2-c2nccn2Cc2ccncc2)ccn1
InChIInChI=1S/C18H16N6.2C5H8O4/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;2*6-4(7)2-1-3-5(8)9/h1-12H,13-14H2;2*1-3H2,(H,6,7)(H,8,9)
InChIKeyLMVYPQCETZOIDR-UHFFFAOYSA-N
XLogP3.29
TPSA210.62 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.60
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of bis(pentanedioic acid);4-[[2-[1-(pyridin-4-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine?
The IUPAC name of bis(pentanedioic acid);4-[[2-[1-(pyridin-4-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine (CID 139176953) is bis(pentanedioic acid);4-[[2-[1-(pyridin-4-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine.
What is the SMILES notation for bis(pentanedioic acid);4-[[2-[1-(pyridin-4-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine?
The canonical SMILES for bis(pentanedioic acid);4-[[2-[1-(pyridin-4-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine is O=C(O)CCCC(=O)O.O=C(O)CCCC(=O)O.c1cc(Cn2ccnc2-c2nccn2Cc2ccncc2)ccn1.
What is the InChIKey of bis(pentanedioic acid);4-[[2-[1-(pyridin-4-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine?
The InChIKey is LMVYPQCETZOIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6.2C5H8O4/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;2*6-4(7)2-1-3-5(8)9/h1-12H,13-14H2;2*1-3H2,(H,6,7)(H,8,9).
What are the key properties of bis(pentanedioic acid);4-[[2-[1-(pyridin-4-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine?
bis(pentanedioic acid);4-[[2-[1-(pyridin-4-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine has a molecular weight of 580.60 g/mol, XLogP of 3.29, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(pentanedioic acid);4-[[2-[1-(pyridin-4-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine is sourced from PubChem (CID 139176953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).