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

C30H38N6O4 — CID 139176951

IUPACdodecanedioic acid;4-[[2-[1-(pyridin-4-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine
SMILESO=C(O)CCCCCCCCCCC(=O)O.c1cc(Cn2ccnc2-c2nccn2Cc2ccncc2)ccn1
InChIInChI=1S/C18H16N6.C12H22O4/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;13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-12H,13-14H2;1-10H2,(H,13,14)(H,15,16)
InChIKeyCVSIPTNQMFDMMT-UHFFFAOYSA-N
MW546.67 g/mol
LogP5.69
Rot. Bonds16

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

dodecanedioic acid;4-[[2-[1-(pyridin-4-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine (PubChem CID 139176951) has the molecular formula C30H38N6O4 and a molecular weight of 546.67 g/mol. Its IUPAC name is dodecanedioic acid;4-[[2-[1-(pyridin-4-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine.

Molecular Properties

Compound Namedodecanedioic acid;4-[[2-[1-(pyridin-4-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine
PubChem CID139176951
Molecular FormulaC30H38N6O4
Molecular Weight546.67 g/mol
Exact Mass546.30
IUPAC Namedodecanedioic acid;4-[[2-[1-(pyridin-4-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine
SMILESO=C(O)CCCCCCCCCCC(=O)O.c1cc(Cn2ccnc2-c2nccn2Cc2ccncc2)ccn1
InChIInChI=1S/C18H16N6.C12H22O4/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;13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-12H,13-14H2;1-10H2,(H,13,14)(H,15,16)
InChIKeyCVSIPTNQMFDMMT-UHFFFAOYSA-N
XLogP5.69
TPSA136.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.67
LogP ≤ 55.69
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 dodecanedioic acid;4-[[2-[1-(pyridin-4-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine?
The IUPAC name of dodecanedioic acid;4-[[2-[1-(pyridin-4-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine (CID 139176951) is dodecanedioic acid;4-[[2-[1-(pyridin-4-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine.
What is the SMILES notation for dodecanedioic acid;4-[[2-[1-(pyridin-4-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine?
The canonical SMILES for dodecanedioic acid;4-[[2-[1-(pyridin-4-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine is O=C(O)CCCCCCCCCCC(=O)O.c1cc(Cn2ccnc2-c2nccn2Cc2ccncc2)ccn1.
What is the InChIKey of dodecanedioic acid;4-[[2-[1-(pyridin-4-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine?
The InChIKey is CVSIPTNQMFDMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6.C12H22O4/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;13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-12H,13-14H2;1-10H2,(H,13,14)(H,15,16).
What are the key properties of dodecanedioic acid;4-[[2-[1-(pyridin-4-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine?
dodecanedioic acid;4-[[2-[1-(pyridin-4-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine has a molecular weight of 546.67 g/mol, XLogP of 5.69, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dodecanedioic acid;4-[[2-[1-(pyridin-4-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine is sourced from PubChem (CID 139176951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).