3-(5-heptyl-2-pyridinyl)-6-(4-hexoxybutyl)pyridazine

C26H41N3O — CID 22412895

IUPAC3-(5-heptyl-2-pyridinyl)-6-(4-hexoxybutyl)pyridazine
SMILESCCCCCCCc1ccc(-c2ccc(CCCCOCCCCCC)nn2)nc1
InChIInChI=1S/C26H41N3O/c1-3-5-7-9-10-14-23-16-18-25(27-22-23)26-19-17-24(28-29-26)15-11-13-21-30-20-12-8-6-4-2/h16-19,22H,3-15,20-21H2,1-2H3
InChIKeyJLKYXKRLHFLVPP-UHFFFAOYSA-N
MW411.63 g/mol
LogP6.97
Rot. Bonds17

About 3-(5-heptyl-2-pyridinyl)-6-(4-hexoxybutyl)pyridazine

3-(5-heptyl-2-pyridinyl)-6-(4-hexoxybutyl)pyridazine (PubChem CID 22412895) has the molecular formula C26H41N3O and a molecular weight of 411.63 g/mol. Its IUPAC name is 3-(5-heptyl-2-pyridinyl)-6-(4-hexoxybutyl)pyridazine.

Molecular Properties

Compound Name3-(5-heptyl-2-pyridinyl)-6-(4-hexoxybutyl)pyridazine
PubChem CID22412895
Molecular FormulaC26H41N3O
Molecular Weight411.63 g/mol
Exact Mass411.32
IUPAC Name3-(5-heptyl-2-pyridinyl)-6-(4-hexoxybutyl)pyridazine
SMILESCCCCCCCc1ccc(-c2ccc(CCCCOCCCCCC)nn2)nc1
InChIInChI=1S/C26H41N3O/c1-3-5-7-9-10-14-23-16-18-25(27-22-23)26-19-17-24(28-29-26)15-11-13-21-30-20-12-8-6-4-2/h16-19,22H,3-15,20-21H2,1-2H3
InChIKeyJLKYXKRLHFLVPP-UHFFFAOYSA-N
XLogP6.97
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.63
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-heptyl-6-(5-heptyl-2-pyridinyl)pyridazine
CID 22412973
2,5-bis[5-(4-hexoxybutyl)-2-pyridinyl]pyrazine
CID 22412878
3-(9-cyclopropylnonyl)-6-(5-heptyl-2-pyridinyl)pyridazine
CID 22412964
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
3-(4-butoxybutoxy)-6-(6-heptyl-3-pyridinyl)pyridazine
CID 22412684
5-[2-(4-heptoxyphenyl)ethyl]-2-hexylpyridine;5-[2-(4-hexoxyphenyl)ethyl]-2-hexylpyridine;2-hexyl-5-[2-(4-octoxyphenyl)ethyl]pyridine
CID 158949131
5-heptyl-2-(4-octylphenyl)pyridine
CID 19841858
2-[4-[2-(4-octoxyphenyl)ethyl]phenyl]-5-octylpyridine
CID 19841838

Frequently Asked Questions

What is the IUPAC name of 3-(5-heptyl-2-pyridinyl)-6-(4-hexoxybutyl)pyridazine?
The IUPAC name of 3-(5-heptyl-2-pyridinyl)-6-(4-hexoxybutyl)pyridazine (CID 22412895) is 3-(5-heptyl-2-pyridinyl)-6-(4-hexoxybutyl)pyridazine.
What is the SMILES notation for 3-(5-heptyl-2-pyridinyl)-6-(4-hexoxybutyl)pyridazine?
The canonical SMILES for 3-(5-heptyl-2-pyridinyl)-6-(4-hexoxybutyl)pyridazine is CCCCCCCc1ccc(-c2ccc(CCCCOCCCCCC)nn2)nc1.
What is the InChIKey of 3-(5-heptyl-2-pyridinyl)-6-(4-hexoxybutyl)pyridazine?
The InChIKey is JLKYXKRLHFLVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N3O/c1-3-5-7-9-10-14-23-16-18-25(27-22-23)26-19-17-24(28-29-26)15-11-13-21-30-20-12-8-6-4-2/h16-19,22H,3-15,20-21H2,1-2H3.
What are the key properties of 3-(5-heptyl-2-pyridinyl)-6-(4-hexoxybutyl)pyridazine?
3-(5-heptyl-2-pyridinyl)-6-(4-hexoxybutyl)pyridazine has a molecular weight of 411.63 g/mol, XLogP of 6.97, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-heptyl-2-pyridinyl)-6-(4-hexoxybutyl)pyridazine is sourced from PubChem (CID 22412895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).