2-heptan-4-ylpyridine;4-hexan-3-ylpyridazine

C22H35N3 — CID 177190805

IUPAC2-heptan-4-ylpyridine;4-hexan-3-ylpyridazine
SMILESCCCC(CC)c1ccnnc1.CCCC(CCC)c1ccccn1
InChIInChI=1S/C12H19N.C10H16N2/c1-3-7-11(8-4-2)12-9-5-6-10-13-12;1-3-5-9(4-2)10-6-7-11-12-8-10/h5-6,9-11H,3-4,7-8H2,1-2H3;6-9H,3-5H2,1-2H3
InChIKeyURJIRLNOBCTFEV-UHFFFAOYSA-N
MW341.54 g/mol
LogP6.54
Rot. Bonds9

About 2-heptan-4-ylpyridine;4-hexan-3-ylpyridazine

2-heptan-4-ylpyridine;4-hexan-3-ylpyridazine (PubChem CID 177190805) has the molecular formula C22H35N3 and a molecular weight of 341.54 g/mol. Its IUPAC name is 2-heptan-4-ylpyridine;4-hexan-3-ylpyridazine.

Molecular Properties

Compound Name2-heptan-4-ylpyridine;4-hexan-3-ylpyridazine
PubChem CID177190805
Molecular FormulaC22H35N3
Molecular Weight341.54 g/mol
Exact Mass341.28
IUPAC Name2-heptan-4-ylpyridine;4-hexan-3-ylpyridazine
SMILESCCCC(CC)c1ccnnc1.CCCC(CCC)c1ccccn1
InChIInChI=1S/C12H19N.C10H16N2/c1-3-7-11(8-4-2)12-9-5-6-10-13-12;1-3-5-9(4-2)10-6-7-11-12-8-10/h5-6,9-11H,3-4,7-8H2,1-2H3;6-9H,3-5H2,1-2H3
InChIKeyURJIRLNOBCTFEV-UHFFFAOYSA-N
XLogP6.54
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.54
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-heptan-4-ylpyridine;4-hexan-3-ylpyridazine?
The IUPAC name of 2-heptan-4-ylpyridine;4-hexan-3-ylpyridazine (CID 177190805) is 2-heptan-4-ylpyridine;4-hexan-3-ylpyridazine.
What is the SMILES notation for 2-heptan-4-ylpyridine;4-hexan-3-ylpyridazine?
The canonical SMILES for 2-heptan-4-ylpyridine;4-hexan-3-ylpyridazine is CCCC(CC)c1ccnnc1.CCCC(CCC)c1ccccn1.
What is the InChIKey of 2-heptan-4-ylpyridine;4-hexan-3-ylpyridazine?
The InChIKey is URJIRLNOBCTFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N.C10H16N2/c1-3-7-11(8-4-2)12-9-5-6-10-13-12;1-3-5-9(4-2)10-6-7-11-12-8-10/h5-6,9-11H,3-4,7-8H2,1-2H3;6-9H,3-5H2,1-2H3.
What are the key properties of 2-heptan-4-ylpyridine;4-hexan-3-ylpyridazine?
2-heptan-4-ylpyridine;4-hexan-3-ylpyridazine has a molecular weight of 341.54 g/mol, XLogP of 6.54, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptan-4-ylpyridine;4-hexan-3-ylpyridazine is sourced from PubChem (CID 177190805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).