1-methyl-1-prop-2-enylpyrrolidin-1-ium

C8H16N+ — CID 14693168

IUPAC1-methyl-1-prop-2-enylpyrrolidin-1-ium
SMILESC=CC[N+]1(C)CCCC1
InChIInChI=1S/C8H16N/c1-3-6-9(2)7-4-5-8-9/h3H,1,4-8H2,2H3/q+1
InChIKeyJCRKOOWDIOIJIN-UHFFFAOYSA-N
MW126.22 g/mol
LogP1.41
Rot. Bonds2

About 1-methyl-1-prop-2-enylpyrrolidin-1-ium

1-methyl-1-prop-2-enylpyrrolidin-1-ium (PubChem CID 14693168) has the molecular formula C8H16N+ and a molecular weight of 126.22 g/mol. Its IUPAC name is 1-methyl-1-prop-2-enylpyrrolidin-1-ium.

Molecular Properties

Compound Name1-methyl-1-prop-2-enylpyrrolidin-1-ium
PubChem CID14693168
Molecular FormulaC8H16N+
Molecular Weight126.22 g/mol
Exact Mass126.13
IUPAC Name1-methyl-1-prop-2-enylpyrrolidin-1-ium
SMILESC=CC[N+]1(C)CCCC1
InChIInChI=1S/C8H16N/c1-3-6-9(2)7-4-5-8-9/h3H,1,4-8H2,2H3/q+1
InChIKeyJCRKOOWDIOIJIN-UHFFFAOYSA-N
XLogP1.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.22
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-prop-2-enylpyrrolidin-1-ium?
The IUPAC name of 1-methyl-1-prop-2-enylpyrrolidin-1-ium (CID 14693168) is 1-methyl-1-prop-2-enylpyrrolidin-1-ium.
What is the SMILES notation for 1-methyl-1-prop-2-enylpyrrolidin-1-ium?
The canonical SMILES for 1-methyl-1-prop-2-enylpyrrolidin-1-ium is C=CC[N+]1(C)CCCC1.
What is the InChIKey of 1-methyl-1-prop-2-enylpyrrolidin-1-ium?
The InChIKey is JCRKOOWDIOIJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N/c1-3-6-9(2)7-4-5-8-9/h3H,1,4-8H2,2H3/q+1.
What are the key properties of 1-methyl-1-prop-2-enylpyrrolidin-1-ium?
1-methyl-1-prop-2-enylpyrrolidin-1-ium has a molecular weight of 126.22 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-prop-2-enylpyrrolidin-1-ium is sourced from PubChem (CID 14693168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).