dodecanedioic acid;bis(2-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine)

C36H44N10O4 — CID 139050439

IUPACdodecanedioic acid;bis(2-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine)
SMILESO=C(O)CCCCCCCCCCC(=O)O.c1ccc(Cn2ccnc2-c2ncc[nH]2)nc1.c1ccc(Cn2ccnc2-c2ncc[nH]2)nc1
InChIInChI=1S/2C12H11N5.C12H22O4/c2*1-2-4-13-10(3-1)9-17-8-7-16-12(17)11-14-5-6-15-11;13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h2*1-8H,9H2,(H,14,15);1-10H2,(H,13,14)(H,15,16)
InChIKeyHUTHCLGXXDDMSH-UHFFFAOYSA-N
MW680.81 g/mol
LogP6.49
Rot. Bonds17

About dodecanedioic acid;bis(2-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine)

dodecanedioic acid;bis(2-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine) (PubChem CID 139050439) has the molecular formula C36H44N10O4 and a molecular weight of 680.81 g/mol. Its IUPAC name is dodecanedioic acid;bis(2-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine).

Molecular Properties

Compound Namedodecanedioic acid;bis(2-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine)
PubChem CID139050439
Molecular FormulaC36H44N10O4
Molecular Weight680.81 g/mol
Exact Mass680.35
IUPAC Namedodecanedioic acid;bis(2-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine)
SMILESO=C(O)CCCCCCCCCCC(=O)O.c1ccc(Cn2ccnc2-c2ncc[nH]2)nc1.c1ccc(Cn2ccnc2-c2ncc[nH]2)nc1
InChIInChI=1S/2C12H11N5.C12H22O4/c2*1-2-4-13-10(3-1)9-17-8-7-16-12(17)11-14-5-6-15-11;13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h2*1-8H,9H2,(H,14,15);1-10H2,(H,13,14)(H,15,16)
InChIKeyHUTHCLGXXDDMSH-UHFFFAOYSA-N
XLogP6.49
TPSA193.38 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.81
LogP ≤ 56.49
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

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CID 139176949
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CID 67061848
4-(2-phenylimidazol-1-yl)butanoic acid
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2-(1H-imidazol-2-yl)-1-(thiophen-2-ylmethyl)imidazole
CID 15057077
7-(pyridin-2-ylmethylcarbamoylamino)heptanoic acid
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15-[carboxymethyl(pyridin-2-ylmethyl)amino]pentadecanoic acid
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2-methyl-6-[1-(pyridin-2-ylmethyl)imidazol-2-yl]pyridine
CID 156586380
7-(2-methylimidazol-1-yl)heptanoic acid
CID 12870527
5-[[1-(pyridin-2-ylmethyl)indole-3-carbonyl]amino]pentanoic acid
CID 175130499
5-(pyridin-2-ylmethoxy)pentanoic acid
CID 83213720
1-(pyridin-2-ylmethyl)pyrrole-2-carbaldehyde
CID 3791494
2-[2-(pyridin-2-ylmethyl)imidazol-1-yl]acetic acid
CID 82560133

Frequently Asked Questions

What is the IUPAC name of dodecanedioic acid;bis(2-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine)?
The IUPAC name of dodecanedioic acid;bis(2-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine) (CID 139050439) is dodecanedioic acid;bis(2-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine).
What is the SMILES notation for dodecanedioic acid;bis(2-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine)?
The canonical SMILES for dodecanedioic acid;bis(2-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine) is O=C(O)CCCCCCCCCCC(=O)O.c1ccc(Cn2ccnc2-c2ncc[nH]2)nc1.c1ccc(Cn2ccnc2-c2ncc[nH]2)nc1.
What is the InChIKey of dodecanedioic acid;bis(2-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine)?
The InChIKey is HUTHCLGXXDDMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H11N5.C12H22O4/c2*1-2-4-13-10(3-1)9-17-8-7-16-12(17)11-14-5-6-15-11;13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h2*1-8H,9H2,(H,14,15);1-10H2,(H,13,14)(H,15,16).
What are the key properties of dodecanedioic acid;bis(2-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine)?
dodecanedioic acid;bis(2-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine) has a molecular weight of 680.81 g/mol, XLogP of 6.49, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dodecanedioic acid;bis(2-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine) is sourced from PubChem (CID 139050439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).