1-(2-ethylhexyl)-N-octylpyridin-4-imine;hydrobromide

C21H39BrN2 — CID 14198656

IUPAC1-(2-ethylhexyl)-N-octylpyridin-4-imine;hydrobromide
SMILESBr.CCCCCCCCN=c1ccn(CC(CC)CCCC)cc1
InChIInChI=1S/C21H38N2.BrH/c1-4-7-9-10-11-12-16-22-21-14-17-23(18-15-21)19-20(6-3)13-8-5-2;/h14-15,17-18,20H,4-13,16,19H2,1-3H3;1H
InChIKeyVFXOVLLIIVQXDI-UHFFFAOYSA-N
MW399.46 g/mol
LogP6.54
Rot. Bonds13

About 1-(2-ethylhexyl)-N-octylpyridin-4-imine;hydrobromide

1-(2-ethylhexyl)-N-octylpyridin-4-imine;hydrobromide (PubChem CID 14198656) has the molecular formula C21H39BrN2 and a molecular weight of 399.46 g/mol. Its IUPAC name is 1-(2-ethylhexyl)-N-octylpyridin-4-imine;hydrobromide.

Molecular Properties

Compound Name1-(2-ethylhexyl)-N-octylpyridin-4-imine;hydrobromide
PubChem CID14198656
Molecular FormulaC21H39BrN2
Molecular Weight399.46 g/mol
Exact Mass398.23
IUPAC Name1-(2-ethylhexyl)-N-octylpyridin-4-imine;hydrobromide
SMILESBr.CCCCCCCCN=c1ccn(CC(CC)CCCC)cc1
InChIInChI=1S/C21H38N2.BrH/c1-4-7-9-10-11-12-16-22-21-14-17-23(18-15-21)19-20(6-3)13-8-5-2;/h14-15,17-18,20H,4-13,16,19H2,1-3H3;1H
InChIKeyVFXOVLLIIVQXDI-UHFFFAOYSA-N
XLogP6.54
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.46
LogP ≤ 56.54
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 1-(2-ethylhexyl)-N-octylpyridin-4-imine;hydrobromide?
The IUPAC name of 1-(2-ethylhexyl)-N-octylpyridin-4-imine;hydrobromide (CID 14198656) is 1-(2-ethylhexyl)-N-octylpyridin-4-imine;hydrobromide.
What is the SMILES notation for 1-(2-ethylhexyl)-N-octylpyridin-4-imine;hydrobromide?
The canonical SMILES for 1-(2-ethylhexyl)-N-octylpyridin-4-imine;hydrobromide is Br.CCCCCCCCN=c1ccn(CC(CC)CCCC)cc1.
What is the InChIKey of 1-(2-ethylhexyl)-N-octylpyridin-4-imine;hydrobromide?
The InChIKey is VFXOVLLIIVQXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2.BrH/c1-4-7-9-10-11-12-16-22-21-14-17-23(18-15-21)19-20(6-3)13-8-5-2;/h14-15,17-18,20H,4-13,16,19H2,1-3H3;1H.
What are the key properties of 1-(2-ethylhexyl)-N-octylpyridin-4-imine;hydrobromide?
1-(2-ethylhexyl)-N-octylpyridin-4-imine;hydrobromide has a molecular weight of 399.46 g/mol, XLogP of 6.54, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylhexyl)-N-octylpyridin-4-imine;hydrobromide is sourced from PubChem (CID 14198656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).