2-[(E)-but-1-enyl]-4-tert-butyl-1-methylpyridin-1-ium

C14H22N+ — CID 170133477

IUPAC2-[(E)-but-1-enyl]-4-tert-butyl-1-methylpyridin-1-ium
SMILESCC/C=C/c1cc(C(C)(C)C)cc[n+]1C
InChIInChI=1S/C14H22N/c1-6-7-8-13-11-12(14(2,3)4)9-10-15(13)5/h7-11H,6H2,1-5H3/q+1/b8-7+
InChIKeyMAVWGVUOSURVSY-BQYQJAHWSA-N
MW204.34 g/mol
LogP3.23
Rot. Bonds2

About 2-[(E)-but-1-enyl]-4-tert-butyl-1-methylpyridin-1-ium

2-[(E)-but-1-enyl]-4-tert-butyl-1-methylpyridin-1-ium (PubChem CID 170133477) has the molecular formula C14H22N+ and a molecular weight of 204.34 g/mol. Its IUPAC name is 2-[(E)-but-1-enyl]-4-tert-butyl-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-[(E)-but-1-enyl]-4-tert-butyl-1-methylpyridin-1-ium
PubChem CID170133477
Molecular FormulaC14H22N+
Molecular Weight204.34 g/mol
Exact Mass204.17
IUPAC Name2-[(E)-but-1-enyl]-4-tert-butyl-1-methylpyridin-1-ium
SMILESCC/C=C/c1cc(C(C)(C)C)cc[n+]1C
InChIInChI=1S/C14H22N/c1-6-7-8-13-11-12(14(2,3)4)9-10-15(13)5/h7-11H,6H2,1-5H3/q+1/b8-7+
InChIKeyMAVWGVUOSURVSY-BQYQJAHWSA-N
XLogP3.23
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.34
LogP ≤ 53.23
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 2-[(E)-but-1-enyl]-4-tert-butyl-1-methylpyridin-1-ium?
The IUPAC name of 2-[(E)-but-1-enyl]-4-tert-butyl-1-methylpyridin-1-ium (CID 170133477) is 2-[(E)-but-1-enyl]-4-tert-butyl-1-methylpyridin-1-ium.
What is the SMILES notation for 2-[(E)-but-1-enyl]-4-tert-butyl-1-methylpyridin-1-ium?
The canonical SMILES for 2-[(E)-but-1-enyl]-4-tert-butyl-1-methylpyridin-1-ium is CC/C=C/c1cc(C(C)(C)C)cc[n+]1C.
What is the InChIKey of 2-[(E)-but-1-enyl]-4-tert-butyl-1-methylpyridin-1-ium?
The InChIKey is MAVWGVUOSURVSY-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H22N/c1-6-7-8-13-11-12(14(2,3)4)9-10-15(13)5/h7-11H,6H2,1-5H3/q+1/b8-7+.
What are the key properties of 2-[(E)-but-1-enyl]-4-tert-butyl-1-methylpyridin-1-ium?
2-[(E)-but-1-enyl]-4-tert-butyl-1-methylpyridin-1-ium has a molecular weight of 204.34 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-but-1-enyl]-4-tert-butyl-1-methylpyridin-1-ium is sourced from PubChem (CID 170133477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).