2-N,4-N-bis(1-ethylpyridin-1-ium-4-yl)pentane-2,4-diimine

C19H26N4+2 — CID 118404855

IUPAC2-N,4-N-bis(1-ethylpyridin-1-ium-4-yl)pentane-2,4-diimine
SMILESCC[n+]1ccc(/N=C(\C)C/C(C)=N/c2cc[n+](CC)cc2)cc1
InChIInChI=1S/C19H26N4/c1-5-22-11-7-18(8-12-22)20-16(3)15-17(4)21-19-9-13-23(6-2)14-10-19/h7-14H,5-6,15H2,1-4H3/q+2
InChIKeySEJHWNMSCCHITG-UHFFFAOYSA-N
MW310.45 g/mol
LogP3.58
Rot. Bonds6

About 2-N,4-N-bis(1-ethylpyridin-1-ium-4-yl)pentane-2,4-diimine

2-N,4-N-bis(1-ethylpyridin-1-ium-4-yl)pentane-2,4-diimine (PubChem CID 118404855) has the molecular formula C19H26N4+2 and a molecular weight of 310.45 g/mol. Its IUPAC name is 2-N,4-N-bis(1-ethylpyridin-1-ium-4-yl)pentane-2,4-diimine.

Molecular Properties

Compound Name2-N,4-N-bis(1-ethylpyridin-1-ium-4-yl)pentane-2,4-diimine
PubChem CID118404855
Molecular FormulaC19H26N4+2
Molecular Weight310.45 g/mol
Exact Mass310.21
IUPAC Name2-N,4-N-bis(1-ethylpyridin-1-ium-4-yl)pentane-2,4-diimine
SMILESCC[n+]1ccc(/N=C(\C)C/C(C)=N/c2cc[n+](CC)cc2)cc1
InChIInChI=1S/C19H26N4/c1-5-22-11-7-18(8-12-22)20-16(3)15-17(4)21-19-9-13-23(6-2)14-10-19/h7-14H,5-6,15H2,1-4H3/q+2
InChIKeySEJHWNMSCCHITG-UHFFFAOYSA-N
XLogP3.58
TPSA32.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.45
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-bis(1-ethylpyridin-1-ium-4-yl)pentane-2,4-diimine?
The IUPAC name of 2-N,4-N-bis(1-ethylpyridin-1-ium-4-yl)pentane-2,4-diimine (CID 118404855) is 2-N,4-N-bis(1-ethylpyridin-1-ium-4-yl)pentane-2,4-diimine.
What is the SMILES notation for 2-N,4-N-bis(1-ethylpyridin-1-ium-4-yl)pentane-2,4-diimine?
The canonical SMILES for 2-N,4-N-bis(1-ethylpyridin-1-ium-4-yl)pentane-2,4-diimine is CC[n+]1ccc(/N=C(\C)C/C(C)=N/c2cc[n+](CC)cc2)cc1.
What is the InChIKey of 2-N,4-N-bis(1-ethylpyridin-1-ium-4-yl)pentane-2,4-diimine?
The InChIKey is SEJHWNMSCCHITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4/c1-5-22-11-7-18(8-12-22)20-16(3)15-17(4)21-19-9-13-23(6-2)14-10-19/h7-14H,5-6,15H2,1-4H3/q+2.
What are the key properties of 2-N,4-N-bis(1-ethylpyridin-1-ium-4-yl)pentane-2,4-diimine?
2-N,4-N-bis(1-ethylpyridin-1-ium-4-yl)pentane-2,4-diimine has a molecular weight of 310.45 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-bis(1-ethylpyridin-1-ium-4-yl)pentane-2,4-diimine is sourced from PubChem (CID 118404855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).