2,5-bis[5-(4-hexoxybutyl)-2-pyridinyl]pyrazine

C34H50N4O2 — CID 22412878

IUPAC2,5-bis[5-(4-hexoxybutyl)-2-pyridinyl]pyrazine
SMILESCCCCCCOCCCCc1ccc(-c2cnc(-c3ccc(CCCCOCCCCCC)cn3)cn2)nc1
InChIInChI=1S/C34H50N4O2/c1-3-5-7-11-21-39-23-13-9-15-29-17-19-31(35-25-29)33-27-38-34(28-37-33)32-20-18-30(26-36-32)16-10-14-24-40-22-12-8-6-4-2/h17-20,25-28H,3-16,21-24H2,1-2H3
InChIKeyNQNCZIQBUFQCEF-UHFFFAOYSA-N
MW546.80 g/mol
LogP8.44
Rot. Bonds22

About 2,5-bis[5-(4-hexoxybutyl)-2-pyridinyl]pyrazine

2,5-bis[5-(4-hexoxybutyl)-2-pyridinyl]pyrazine (PubChem CID 22412878) has the molecular formula C34H50N4O2 and a molecular weight of 546.80 g/mol. Its IUPAC name is 2,5-bis[5-(4-hexoxybutyl)-2-pyridinyl]pyrazine.

Molecular Properties

Compound Name2,5-bis[5-(4-hexoxybutyl)-2-pyridinyl]pyrazine
PubChem CID22412878
Molecular FormulaC34H50N4O2
Molecular Weight546.80 g/mol
Exact Mass546.39
IUPAC Name2,5-bis[5-(4-hexoxybutyl)-2-pyridinyl]pyrazine
SMILESCCCCCCOCCCCc1ccc(-c2cnc(-c3ccc(CCCCOCCCCCC)cn3)cn2)nc1
InChIInChI=1S/C34H50N4O2/c1-3-5-7-11-21-39-23-13-9-15-29-17-19-31(35-25-29)33-27-38-34(28-37-33)32-20-18-30(26-36-32)16-10-14-24-40-22-12-8-6-4-2/h17-20,25-28H,3-16,21-24H2,1-2H3
InChIKeyNQNCZIQBUFQCEF-UHFFFAOYSA-N
XLogP8.44
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.80
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(5-heptyl-2-pyridinyl)-6-(4-hexoxybutyl)pyridazine
CID 22412895
5-nonadecyl-2-(5-nonadecyl-2-pyridinyl)pyridine
CID 14048482
5-(3-butoxypropyl)-2-(4-decoxyphenyl)pyridine
CID 19807965
2-[4-(5-ethoxypentoxy)phenyl]-5-nonylpyridine
CID 22445582
5-dodecyl-2-(4-octoxyphenyl)pyridine
CID 139626618
2-(4-octylphenyl)-5-(4-pentoxybutoxy)pyridine
CID 22445600
5-heptyl-2-(4-octylphenyl)pyridine
CID 19841858
2-[4-[2-(4-octoxyphenyl)ethyl]phenyl]-5-octylpyridine
CID 19841838
3-heptyl-6-(5-heptyl-2-pyridinyl)pyridazine
CID 22412973
2-(4-hexylphenyl)-5-[2-(4-pentylphenyl)ethyl]pyridine
CID 19841822
5-hexyl-2-[4-[2-(4-hexylphenyl)ethyl]phenyl]pyridine
CID 19841812
2-[4-[2-(4-butoxyphenyl)ethyl]phenyl]-5-heptylpyridine
CID 19842054

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[5-(4-hexoxybutyl)-2-pyridinyl]pyrazine?
The IUPAC name of 2,5-bis[5-(4-hexoxybutyl)-2-pyridinyl]pyrazine (CID 22412878) is 2,5-bis[5-(4-hexoxybutyl)-2-pyridinyl]pyrazine.
What is the SMILES notation for 2,5-bis[5-(4-hexoxybutyl)-2-pyridinyl]pyrazine?
The canonical SMILES for 2,5-bis[5-(4-hexoxybutyl)-2-pyridinyl]pyrazine is CCCCCCOCCCCc1ccc(-c2cnc(-c3ccc(CCCCOCCCCCC)cn3)cn2)nc1.
What is the InChIKey of 2,5-bis[5-(4-hexoxybutyl)-2-pyridinyl]pyrazine?
The InChIKey is NQNCZIQBUFQCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50N4O2/c1-3-5-7-11-21-39-23-13-9-15-29-17-19-31(35-25-29)33-27-38-34(28-37-33)32-20-18-30(26-36-32)16-10-14-24-40-22-12-8-6-4-2/h17-20,25-28H,3-16,21-24H2,1-2H3.
What are the key properties of 2,5-bis[5-(4-hexoxybutyl)-2-pyridinyl]pyrazine?
2,5-bis[5-(4-hexoxybutyl)-2-pyridinyl]pyrazine has a molecular weight of 546.80 g/mol, XLogP of 8.44, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[5-(4-hexoxybutyl)-2-pyridinyl]pyrazine is sourced from PubChem (CID 22412878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).