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

C21H38N2 — CID 14198642

IUPACN-(2-ethylhexyl)-1-octylpyridin-4-imine
SMILESCCCCCCCCn1ccc(=NCC(CC)CCCC)cc1
InChIInChI=1S/C21H38N2/c1-4-7-9-10-11-12-16-23-17-14-21(15-18-23)22-19-20(6-3)13-8-5-2/h14-15,17-18,20H,4-13,16,19H2,1-3H3
InChIKeyWPBTUELOVPJSCU-UHFFFAOYSA-N
MW318.55 g/mol
LogP5.97
Rot. Bonds13

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

N-(2-ethylhexyl)-1-octylpyridin-4-imine (PubChem CID 14198642) has the molecular formula C21H38N2 and a molecular weight of 318.55 g/mol. Its IUPAC name is N-(2-ethylhexyl)-1-octylpyridin-4-imine.

Molecular Properties

Compound NameN-(2-ethylhexyl)-1-octylpyridin-4-imine
PubChem CID14198642
Molecular FormulaC21H38N2
Molecular Weight318.55 g/mol
Exact Mass318.30
IUPAC NameN-(2-ethylhexyl)-1-octylpyridin-4-imine
SMILESCCCCCCCCn1ccc(=NCC(CC)CCCC)cc1
InChIInChI=1S/C21H38N2/c1-4-7-9-10-11-12-16-23-17-14-21(15-18-23)22-19-20(6-3)13-8-5-2/h14-15,17-18,20H,4-13,16,19H2,1-3H3
InChIKeyWPBTUELOVPJSCU-UHFFFAOYSA-N
XLogP5.97
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.55
LogP ≤ 55.97
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 N-(2-ethylhexyl)-1-octylpyridin-4-imine?
The IUPAC name of N-(2-ethylhexyl)-1-octylpyridin-4-imine (CID 14198642) is N-(2-ethylhexyl)-1-octylpyridin-4-imine.
What is the SMILES notation for N-(2-ethylhexyl)-1-octylpyridin-4-imine?
The canonical SMILES for N-(2-ethylhexyl)-1-octylpyridin-4-imine is CCCCCCCCn1ccc(=NCC(CC)CCCC)cc1.
What is the InChIKey of N-(2-ethylhexyl)-1-octylpyridin-4-imine?
The InChIKey is WPBTUELOVPJSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2/c1-4-7-9-10-11-12-16-23-17-14-21(15-18-23)22-19-20(6-3)13-8-5-2/h14-15,17-18,20H,4-13,16,19H2,1-3H3.
What are the key properties of N-(2-ethylhexyl)-1-octylpyridin-4-imine?
N-(2-ethylhexyl)-1-octylpyridin-4-imine has a molecular weight of 318.55 g/mol, XLogP of 5.97, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylhexyl)-1-octylpyridin-4-imine is sourced from PubChem (CID 14198642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).