1-methyl-1-(oxiran-2-ylmethyl)pyrrolidin-1-ium

C8H16NO+ — CID 21322812

IUPAC1-methyl-1-(oxiran-2-ylmethyl)pyrrolidin-1-ium
SMILESC[N+]1(CC2CO2)CCCC1
InChIInChI=1S/C8H16NO/c1-9(4-2-3-5-9)6-8-7-10-8/h8H,2-7H2,1H3/q+1
InChIKeyPRLNPXMZCSMFFG-UHFFFAOYSA-N
MW142.22 g/mol
LogP0.63
Rot. Bonds2

About 1-methyl-1-(oxiran-2-ylmethyl)pyrrolidin-1-ium

1-methyl-1-(oxiran-2-ylmethyl)pyrrolidin-1-ium (PubChem CID 21322812) has the molecular formula C8H16NO+ and a molecular weight of 142.22 g/mol. Its IUPAC name is 1-methyl-1-(oxiran-2-ylmethyl)pyrrolidin-1-ium.

Molecular Properties

Compound Name1-methyl-1-(oxiran-2-ylmethyl)pyrrolidin-1-ium
PubChem CID21322812
Molecular FormulaC8H16NO+
Molecular Weight142.22 g/mol
Exact Mass142.12
IUPAC Name1-methyl-1-(oxiran-2-ylmethyl)pyrrolidin-1-ium
SMILESC[N+]1(CC2CO2)CCCC1
InChIInChI=1S/C8H16NO/c1-9(4-2-3-5-9)6-8-7-10-8/h8H,2-7H2,1H3/q+1
InChIKeyPRLNPXMZCSMFFG-UHFFFAOYSA-N
XLogP0.63
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.22
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(oxiran-2-ylmethyl)pyrrolidin-1-ium?
The IUPAC name of 1-methyl-1-(oxiran-2-ylmethyl)pyrrolidin-1-ium (CID 21322812) is 1-methyl-1-(oxiran-2-ylmethyl)pyrrolidin-1-ium.
What is the SMILES notation for 1-methyl-1-(oxiran-2-ylmethyl)pyrrolidin-1-ium?
The canonical SMILES for 1-methyl-1-(oxiran-2-ylmethyl)pyrrolidin-1-ium is C[N+]1(CC2CO2)CCCC1.
What is the InChIKey of 1-methyl-1-(oxiran-2-ylmethyl)pyrrolidin-1-ium?
The InChIKey is PRLNPXMZCSMFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16NO/c1-9(4-2-3-5-9)6-8-7-10-8/h8H,2-7H2,1H3/q+1.
What are the key properties of 1-methyl-1-(oxiran-2-ylmethyl)pyrrolidin-1-ium?
1-methyl-1-(oxiran-2-ylmethyl)pyrrolidin-1-ium has a molecular weight of 142.22 g/mol, XLogP of 0.63, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(oxiran-2-ylmethyl)pyrrolidin-1-ium is sourced from PubChem (CID 21322812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).