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

C32H40N6O8 — CID 139176958

IUPACbis(heptanedioic acid);2-[[2-[1-(pyridin-2-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine
SMILESO=C(O)CCCCCC(=O)O.O=C(O)CCCCCC(=O)O.c1ccc(Cn2ccnc2-c2nccn2Cc2ccccn2)nc1
InChIInChI=1S/C18H16N6.2C7H12O4/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;2*8-6(9)4-2-1-3-5-7(10)11/h1-12H,13-14H2;2*1-5H2,(H,8,9)(H,10,11)
InChIKeyKRVPTUHZASYEMS-UHFFFAOYSA-N
MW636.71 g/mol
LogP4.85
Rot. Bonds17

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

bis(heptanedioic acid);2-[[2-[1-(pyridin-2-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine (PubChem CID 139176958) has the molecular formula C32H40N6O8 and a molecular weight of 636.71 g/mol. Its IUPAC name is bis(heptanedioic acid);2-[[2-[1-(pyridin-2-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine.

Molecular Properties

Compound Namebis(heptanedioic acid);2-[[2-[1-(pyridin-2-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine
PubChem CID139176958
Molecular FormulaC32H40N6O8
Molecular Weight636.71 g/mol
Exact Mass636.29
IUPAC Namebis(heptanedioic acid);2-[[2-[1-(pyridin-2-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine
SMILESO=C(O)CCCCCC(=O)O.O=C(O)CCCCCC(=O)O.c1ccc(Cn2ccnc2-c2nccn2Cc2ccccn2)nc1
InChIInChI=1S/C18H16N6.2C7H12O4/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;2*8-6(9)4-2-1-3-5-7(10)11/h1-12H,13-14H2;2*1-5H2,(H,8,9)(H,10,11)
InChIKeyKRVPTUHZASYEMS-UHFFFAOYSA-N
XLogP4.85
TPSA210.62 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.71
LogP ≤ 54.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

Pirmagrel
CID 55390
Imidazo[1,5-a]pyridine-5-heptanoic acid
CID 13206139
8-Imidazo[1,5-a]pyridin-5-yl-octanoic acid
CID 13206140
5-Imidazo[1,5-a]pyridin-5-yl-pentanoic acid
CID 13206142
6-(3-Methyl-imidazo[1,5-a]pyridin-5-yl)-hexanoic acid
CID 13206159
1,1'-(Suberoyldioxy)bisazabenzotriazole
CID 87354613
8-[(5-Fluoro-2-pyridinyl)-(1-methylbenzimidazol-2-yl)amino]octanoic acid
CID 118363667
7-[(5-Fluoro-2-pyridinyl)-(1-methylbenzimidazol-2-yl)amino]heptanoic acid
CID 118363668
7-[2-tert-butyl-5-[(2Z,4E)-4-fluorohepta-2,4-dienyl]-4-pyridin-4-ylimidazol-1-yl]heptanoic acid
CID 143197912
7-[2-tert-butyl-5-[(4Z,7E)-7-fluoronona-4,7-dien-3-yl]-4-pyridin-4-ylimidazol-1-yl]heptanoic acid
CID 143198045
3-{11-[(3-(Bis(pyridin-2-ylmethyl)amino)propanoyl)oxy]undecyl}-1-methylimidazolium bromide
CID 129854907
Nonanoic acid;6-pyridin-2-yl-1,3,5-triazine-2,4-diamine
CID 139036966

Frequently Asked Questions

What is the IUPAC name of bis(heptanedioic acid);2-[[2-[1-(pyridin-2-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine?
The IUPAC name of bis(heptanedioic acid);2-[[2-[1-(pyridin-2-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine (CID 139176958) is bis(heptanedioic acid);2-[[2-[1-(pyridin-2-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine.
What is the SMILES notation for bis(heptanedioic acid);2-[[2-[1-(pyridin-2-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine?
The canonical SMILES for bis(heptanedioic acid);2-[[2-[1-(pyridin-2-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine is O=C(O)CCCCCC(=O)O.O=C(O)CCCCCC(=O)O.c1ccc(Cn2ccnc2-c2nccn2Cc2ccccn2)nc1.
What is the InChIKey of bis(heptanedioic acid);2-[[2-[1-(pyridin-2-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine?
The InChIKey is KRVPTUHZASYEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6.2C7H12O4/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;2*8-6(9)4-2-1-3-5-7(10)11/h1-12H,13-14H2;2*1-5H2,(H,8,9)(H,10,11).
What are the key properties of bis(heptanedioic acid);2-[[2-[1-(pyridin-2-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine?
bis(heptanedioic acid);2-[[2-[1-(pyridin-2-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine has a molecular weight of 636.71 g/mol, XLogP of 4.85, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(heptanedioic acid);2-[[2-[1-(pyridin-2-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine is sourced from PubChem (CID 139176958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).