3-butyl-1-prop-2-enylpyridin-1-ium

C12H18N+ — CID 138756866

IUPAC3-butyl-1-prop-2-enylpyridin-1-ium
SMILESC=CC[n+]1cccc(CCCC)c1
InChIInChI=1S/C12H18N/c1-3-5-7-12-8-6-10-13(11-12)9-4-2/h4,6,8,10-11H,2-3,5,7,9H2,1H3/q+1
InChIKeyDZFAPMXYWMNYSJ-UHFFFAOYSA-N
MW176.28 g/mol
LogP2.50
Rot. Bonds5

About 3-butyl-1-prop-2-enylpyridin-1-ium

3-butyl-1-prop-2-enylpyridin-1-ium (PubChem CID 138756866) has the molecular formula C12H18N+ and a molecular weight of 176.28 g/mol. Its IUPAC name is 3-butyl-1-prop-2-enylpyridin-1-ium.

Molecular Properties

Compound Name3-butyl-1-prop-2-enylpyridin-1-ium
PubChem CID138756866
Molecular FormulaC12H18N+
Molecular Weight176.28 g/mol
Exact Mass176.14
IUPAC Name3-butyl-1-prop-2-enylpyridin-1-ium
SMILESC=CC[n+]1cccc(CCCC)c1
InChIInChI=1S/C12H18N/c1-3-5-7-12-8-6-10-13(11-12)9-4-2/h4,6,8,10-11H,2-3,5,7,9H2,1H3/q+1
InChIKeyDZFAPMXYWMNYSJ-UHFFFAOYSA-N
XLogP2.50
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-prop-2-enylpyridin-1-ium?
The IUPAC name of 3-butyl-1-prop-2-enylpyridin-1-ium (CID 138756866) is 3-butyl-1-prop-2-enylpyridin-1-ium.
What is the SMILES notation for 3-butyl-1-prop-2-enylpyridin-1-ium?
The canonical SMILES for 3-butyl-1-prop-2-enylpyridin-1-ium is C=CC[n+]1cccc(CCCC)c1.
What is the InChIKey of 3-butyl-1-prop-2-enylpyridin-1-ium?
The InChIKey is DZFAPMXYWMNYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N/c1-3-5-7-12-8-6-10-13(11-12)9-4-2/h4,6,8,10-11H,2-3,5,7,9H2,1H3/q+1.
What are the key properties of 3-butyl-1-prop-2-enylpyridin-1-ium?
3-butyl-1-prop-2-enylpyridin-1-ium has a molecular weight of 176.28 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-prop-2-enylpyridin-1-ium is sourced from PubChem (CID 138756866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).