3-ethyl-1-hexyl-2-methylpyrrole;pyridine

C18H28N2 — CID 174900706

IUPAC3-ethyl-1-hexyl-2-methylpyrrole;pyridine
SMILESCCCCCCn1ccc(CC)c1C.c1ccncc1
InChIInChI=1S/C13H23N.C5H5N/c1-4-6-7-8-10-14-11-9-13(5-2)12(14)3;1-2-4-6-5-3-1/h9,11H,4-8,10H2,1-3H3;1-5H
InChIKeyHCLUVJBRHZTQHD-UHFFFAOYSA-N
MW272.44 g/mol
LogP5.02
Rot. Bonds6

About 3-ethyl-1-hexyl-2-methylpyrrole;pyridine

3-ethyl-1-hexyl-2-methylpyrrole;pyridine (PubChem CID 174900706) has the molecular formula C18H28N2 and a molecular weight of 272.44 g/mol. Its IUPAC name is 3-ethyl-1-hexyl-2-methylpyrrole;pyridine.

Molecular Properties

Compound Name3-ethyl-1-hexyl-2-methylpyrrole;pyridine
PubChem CID174900706
Molecular FormulaC18H28N2
Molecular Weight272.44 g/mol
Exact Mass272.23
IUPAC Name3-ethyl-1-hexyl-2-methylpyrrole;pyridine
SMILESCCCCCCn1ccc(CC)c1C.c1ccncc1
InChIInChI=1S/C13H23N.C5H5N/c1-4-6-7-8-10-14-11-9-13(5-2)12(14)3;1-2-4-6-5-3-1/h9,11H,4-8,10H2,1-3H3;1-5H
InChIKeyHCLUVJBRHZTQHD-UHFFFAOYSA-N
XLogP5.02
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.44
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-ethyl-1-hexyl-2-methylpyrrole;pyridine?
The IUPAC name of 3-ethyl-1-hexyl-2-methylpyrrole;pyridine (CID 174900706) is 3-ethyl-1-hexyl-2-methylpyrrole;pyridine.
What is the SMILES notation for 3-ethyl-1-hexyl-2-methylpyrrole;pyridine?
The canonical SMILES for 3-ethyl-1-hexyl-2-methylpyrrole;pyridine is CCCCCCn1ccc(CC)c1C.c1ccncc1.
What is the InChIKey of 3-ethyl-1-hexyl-2-methylpyrrole;pyridine?
The InChIKey is HCLUVJBRHZTQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N.C5H5N/c1-4-6-7-8-10-14-11-9-13(5-2)12(14)3;1-2-4-6-5-3-1/h9,11H,4-8,10H2,1-3H3;1-5H.
What are the key properties of 3-ethyl-1-hexyl-2-methylpyrrole;pyridine?
3-ethyl-1-hexyl-2-methylpyrrole;pyridine has a molecular weight of 272.44 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-hexyl-2-methylpyrrole;pyridine is sourced from PubChem (CID 174900706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).