2-[(E)-oct-4-en-4-yl]-1-oxidopyridin-1-ium

C13H19NO — CID 101441912

IUPAC2-[(E)-oct-4-en-4-yl]-1-oxidopyridin-1-ium
SMILESCCC/C=C(\CCC)c1cccc[n+]1[O-]
InChIInChI=1S/C13H19NO/c1-3-5-9-12(8-4-2)13-10-6-7-11-14(13)15/h6-7,9-11H,3-5,8H2,1-2H3/b12-9+
InChIKeyFHOUKDCIBAODBM-FMIVXFBMSA-N
MW205.30 g/mol
LogP3.30
Rot. Bonds5

About 2-[(E)-oct-4-en-4-yl]-1-oxidopyridin-1-ium

2-[(E)-oct-4-en-4-yl]-1-oxidopyridin-1-ium (PubChem CID 101441912) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 2-[(E)-oct-4-en-4-yl]-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name2-[(E)-oct-4-en-4-yl]-1-oxidopyridin-1-ium
PubChem CID101441912
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name2-[(E)-oct-4-en-4-yl]-1-oxidopyridin-1-ium
SMILESCCC/C=C(\CCC)c1cccc[n+]1[O-]
InChIInChI=1S/C13H19NO/c1-3-5-9-12(8-4-2)13-10-6-7-11-14(13)15/h6-7,9-11H,3-5,8H2,1-2H3/b12-9+
InChIKeyFHOUKDCIBAODBM-FMIVXFBMSA-N
XLogP3.30
TPSA26.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', '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-[(E)-oct-4-en-4-yl]-1-oxidopyridin-1-ium?
The IUPAC name of 2-[(E)-oct-4-en-4-yl]-1-oxidopyridin-1-ium (CID 101441912) is 2-[(E)-oct-4-en-4-yl]-1-oxidopyridin-1-ium.
What is the SMILES notation for 2-[(E)-oct-4-en-4-yl]-1-oxidopyridin-1-ium?
The canonical SMILES for 2-[(E)-oct-4-en-4-yl]-1-oxidopyridin-1-ium is CCC/C=C(\CCC)c1cccc[n+]1[O-].
What is the InChIKey of 2-[(E)-oct-4-en-4-yl]-1-oxidopyridin-1-ium?
The InChIKey is FHOUKDCIBAODBM-FMIVXFBMSA-N. The full InChI is InChI=1S/C13H19NO/c1-3-5-9-12(8-4-2)13-10-6-7-11-14(13)15/h6-7,9-11H,3-5,8H2,1-2H3/b12-9+.
What are the key properties of 2-[(E)-oct-4-en-4-yl]-1-oxidopyridin-1-ium?
2-[(E)-oct-4-en-4-yl]-1-oxidopyridin-1-ium has a molecular weight of 205.30 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-oct-4-en-4-yl]-1-oxidopyridin-1-ium is sourced from PubChem (CID 101441912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).