1-butyl-4-[2-(1-butylpyridin-1-ium-4-yl)ethenyl]pyridin-1-ium

C20H28N2+2 — CID 85447470

IUPAC1-butyl-4-[2-(1-butylpyridin-1-ium-4-yl)ethenyl]pyridin-1-ium
SMILESCCCC[n+]1ccc(C=Cc2cc[n+](CCCC)cc2)cc1
InChIInChI=1S/C20H28N2/c1-3-5-13-21-15-9-19(10-16-21)7-8-20-11-17-22(18-12-20)14-6-4-2/h7-12,15-18H,3-6,13-14H2,1-2H3/q+2
InChIKeyKTCOMENVKFBYIM-UHFFFAOYSA-N
MW296.46 g/mol
LogP4.03
Rot. Bonds8

About 1-butyl-4-[2-(1-butylpyridin-1-ium-4-yl)ethenyl]pyridin-1-ium

1-butyl-4-[2-(1-butylpyridin-1-ium-4-yl)ethenyl]pyridin-1-ium (PubChem CID 85447470) has the molecular formula C20H28N2+2 and a molecular weight of 296.46 g/mol. Its IUPAC name is 1-butyl-4-[2-(1-butylpyridin-1-ium-4-yl)ethenyl]pyridin-1-ium.

Molecular Properties

Compound Name1-butyl-4-[2-(1-butylpyridin-1-ium-4-yl)ethenyl]pyridin-1-ium
PubChem CID85447470
Molecular FormulaC20H28N2+2
Molecular Weight296.46 g/mol
Exact Mass296.22
IUPAC Name1-butyl-4-[2-(1-butylpyridin-1-ium-4-yl)ethenyl]pyridin-1-ium
SMILESCCCC[n+]1ccc(C=Cc2cc[n+](CCCC)cc2)cc1
InChIInChI=1S/C20H28N2/c1-3-5-13-21-15-9-19(10-16-21)7-8-20-11-17-22(18-12-20)14-6-4-2/h7-12,15-18H,3-6,13-14H2,1-2H3/q+2
InChIKeyKTCOMENVKFBYIM-UHFFFAOYSA-N
XLogP4.03
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.46
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[2-(1-butylpyridin-1-ium-4-yl)ethenyl]pyridin-1-ium?
The IUPAC name of 1-butyl-4-[2-(1-butylpyridin-1-ium-4-yl)ethenyl]pyridin-1-ium (CID 85447470) is 1-butyl-4-[2-(1-butylpyridin-1-ium-4-yl)ethenyl]pyridin-1-ium.
What is the SMILES notation for 1-butyl-4-[2-(1-butylpyridin-1-ium-4-yl)ethenyl]pyridin-1-ium?
The canonical SMILES for 1-butyl-4-[2-(1-butylpyridin-1-ium-4-yl)ethenyl]pyridin-1-ium is CCCC[n+]1ccc(C=Cc2cc[n+](CCCC)cc2)cc1.
What is the InChIKey of 1-butyl-4-[2-(1-butylpyridin-1-ium-4-yl)ethenyl]pyridin-1-ium?
The InChIKey is KTCOMENVKFBYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2/c1-3-5-13-21-15-9-19(10-16-21)7-8-20-11-17-22(18-12-20)14-6-4-2/h7-12,15-18H,3-6,13-14H2,1-2H3/q+2.
What are the key properties of 1-butyl-4-[2-(1-butylpyridin-1-ium-4-yl)ethenyl]pyridin-1-ium?
1-butyl-4-[2-(1-butylpyridin-1-ium-4-yl)ethenyl]pyridin-1-ium has a molecular weight of 296.46 g/mol, XLogP of 4.03, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[2-(1-butylpyridin-1-ium-4-yl)ethenyl]pyridin-1-ium is sourced from PubChem (CID 85447470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).