3-(aziridin-2-yl)-4,5-bis(ethenyl)-1-methylpyridin-1-ium

C12H15N2+ — CID 155692742

IUPAC3-(aziridin-2-yl)-4,5-bis(ethenyl)-1-methylpyridin-1-ium
SMILESC=Cc1c[n+](C)cc(C2CN2)c1C=C
InChIInChI=1S/C12H15N2/c1-4-9-7-14(3)8-11(10(9)5-2)12-6-13-12/h4-5,7-8,12-13H,1-2,6H2,3H3/q+1
InChIKeyICJJTKIUEMOFKD-UHFFFAOYSA-N
MW187.27 g/mol
LogP1.44
Rot. Bonds3

About 3-(aziridin-2-yl)-4,5-bis(ethenyl)-1-methylpyridin-1-ium

3-(aziridin-2-yl)-4,5-bis(ethenyl)-1-methylpyridin-1-ium (PubChem CID 155692742) has the molecular formula C12H15N2+ and a molecular weight of 187.27 g/mol. Its IUPAC name is 3-(aziridin-2-yl)-4,5-bis(ethenyl)-1-methylpyridin-1-ium.

Molecular Properties

Compound Name3-(aziridin-2-yl)-4,5-bis(ethenyl)-1-methylpyridin-1-ium
PubChem CID155692742
Molecular FormulaC12H15N2+
Molecular Weight187.27 g/mol
Exact Mass187.12
IUPAC Name3-(aziridin-2-yl)-4,5-bis(ethenyl)-1-methylpyridin-1-ium
SMILESC=Cc1c[n+](C)cc(C2CN2)c1C=C
InChIInChI=1S/C12H15N2/c1-4-9-7-14(3)8-11(10(9)5-2)12-6-13-12/h4-5,7-8,12-13H,1-2,6H2,3H3/q+1
InChIKeyICJJTKIUEMOFKD-UHFFFAOYSA-N
XLogP1.44
TPSA25.82 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.27
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(aziridin-2-yl)-4,5-bis(ethenyl)-1-methylpyridin-1-ium?
The IUPAC name of 3-(aziridin-2-yl)-4,5-bis(ethenyl)-1-methylpyridin-1-ium (CID 155692742) is 3-(aziridin-2-yl)-4,5-bis(ethenyl)-1-methylpyridin-1-ium.
What is the SMILES notation for 3-(aziridin-2-yl)-4,5-bis(ethenyl)-1-methylpyridin-1-ium?
The canonical SMILES for 3-(aziridin-2-yl)-4,5-bis(ethenyl)-1-methylpyridin-1-ium is C=Cc1c[n+](C)cc(C2CN2)c1C=C.
What is the InChIKey of 3-(aziridin-2-yl)-4,5-bis(ethenyl)-1-methylpyridin-1-ium?
The InChIKey is ICJJTKIUEMOFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N2/c1-4-9-7-14(3)8-11(10(9)5-2)12-6-13-12/h4-5,7-8,12-13H,1-2,6H2,3H3/q+1.
What are the key properties of 3-(aziridin-2-yl)-4,5-bis(ethenyl)-1-methylpyridin-1-ium?
3-(aziridin-2-yl)-4,5-bis(ethenyl)-1-methylpyridin-1-ium has a molecular weight of 187.27 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aziridin-2-yl)-4,5-bis(ethenyl)-1-methylpyridin-1-ium is sourced from PubChem (CID 155692742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).