1-[(E)-but-1-enyl]-4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]pyridin-1-ium

C20H26N2+2 — CID 143888878

IUPAC1-[(E)-but-1-enyl]-4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]pyridin-1-ium
SMILESCC/C=C/[n+]1ccc(/C=C/c2cc[n+](CCCC)cc2)cc1
InChIInChI=1S/C20H26N2/c1-3-5-13-21-15-9-19(10-16-21)7-8-20-11-17-22(18-12-20)14-6-4-2/h5,7-13,15-18H,3-4,6,14H2,1-2H3/q+2/b8-7+,13-5+
InChIKeySBSKWMMHTJRODK-BGJIPISASA-N
MW294.44 g/mol
LogP4.11
Rot. Bonds7

About 1-[(E)-but-1-enyl]-4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]pyridin-1-ium

1-[(E)-but-1-enyl]-4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]pyridin-1-ium (PubChem CID 143888878) has the molecular formula C20H26N2+2 and a molecular weight of 294.44 g/mol. Its IUPAC name is 1-[(E)-but-1-enyl]-4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]pyridin-1-ium.

Molecular Properties

Compound Name1-[(E)-but-1-enyl]-4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]pyridin-1-ium
PubChem CID143888878
Molecular FormulaC20H26N2+2
Molecular Weight294.44 g/mol
Exact Mass294.21
IUPAC Name1-[(E)-but-1-enyl]-4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]pyridin-1-ium
SMILESCC/C=C/[n+]1ccc(/C=C/c2cc[n+](CCCC)cc2)cc1
InChIInChI=1S/C20H26N2/c1-3-5-13-21-15-9-19(10-16-21)7-8-20-11-17-22(18-12-20)14-6-4-2/h5,7-13,15-18H,3-4,6,14H2,1-2H3/q+2/b8-7+,13-5+
InChIKeySBSKWMMHTJRODK-BGJIPISASA-N
XLogP4.11
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 54.11
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-[(E)-but-1-enyl]-4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]pyridin-1-ium?
The IUPAC name of 1-[(E)-but-1-enyl]-4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]pyridin-1-ium (CID 143888878) is 1-[(E)-but-1-enyl]-4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]pyridin-1-ium.
What is the SMILES notation for 1-[(E)-but-1-enyl]-4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]pyridin-1-ium?
The canonical SMILES for 1-[(E)-but-1-enyl]-4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]pyridin-1-ium is CC/C=C/[n+]1ccc(/C=C/c2cc[n+](CCCC)cc2)cc1.
What is the InChIKey of 1-[(E)-but-1-enyl]-4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]pyridin-1-ium?
The InChIKey is SBSKWMMHTJRODK-BGJIPISASA-N. The full InChI is InChI=1S/C20H26N2/c1-3-5-13-21-15-9-19(10-16-21)7-8-20-11-17-22(18-12-20)14-6-4-2/h5,7-13,15-18H,3-4,6,14H2,1-2H3/q+2/b8-7+,13-5+.
What are the key properties of 1-[(E)-but-1-enyl]-4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]pyridin-1-ium?
1-[(E)-but-1-enyl]-4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]pyridin-1-ium has a molecular weight of 294.44 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-1-enyl]-4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]pyridin-1-ium is sourced from PubChem (CID 143888878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).