1-methyl-1-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]pyrrolidin-1-ium

C13H28N2+2 — CID 3048219

IUPAC1-methyl-1-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]pyrrolidin-1-ium
SMILESC[N+]1(CCC[N+]2(C)CCCC2)CCCC1
InChIInChI=1S/C13H28N2/c1-14(8-3-4-9-14)12-7-13-15(2)10-5-6-11-15/h3-13H2,1-2H3/q+2
InChIKeyNFFOLIQWEZIJIO-UHFFFAOYSA-N
MW212.38 g/mol
LogP1.86
Rot. Bonds4

About 1-methyl-1-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]pyrrolidin-1-ium

1-methyl-1-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]pyrrolidin-1-ium (PubChem CID 3048219) has the molecular formula C13H28N2+2 and a molecular weight of 212.38 g/mol. Its IUPAC name is 1-methyl-1-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]pyrrolidin-1-ium.

Molecular Properties

Compound Name1-methyl-1-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]pyrrolidin-1-ium
PubChem CID3048219
Molecular FormulaC13H28N2+2
Molecular Weight212.38 g/mol
Exact Mass212.22
IUPAC Name1-methyl-1-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]pyrrolidin-1-ium
SMILESC[N+]1(CCC[N+]2(C)CCCC2)CCCC1
InChIInChI=1S/C13H28N2/c1-14(8-3-4-9-14)12-7-13-15(2)10-5-6-11-15/h3-13H2,1-2H3/q+2
InChIKeyNFFOLIQWEZIJIO-UHFFFAOYSA-N
XLogP1.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.38
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]pyrrolidin-1-ium?
The IUPAC name of 1-methyl-1-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]pyrrolidin-1-ium (CID 3048219) is 1-methyl-1-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]pyrrolidin-1-ium.
What is the SMILES notation for 1-methyl-1-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]pyrrolidin-1-ium?
The canonical SMILES for 1-methyl-1-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]pyrrolidin-1-ium is C[N+]1(CCC[N+]2(C)CCCC2)CCCC1.
What is the InChIKey of 1-methyl-1-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]pyrrolidin-1-ium?
The InChIKey is NFFOLIQWEZIJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2/c1-14(8-3-4-9-14)12-7-13-15(2)10-5-6-11-15/h3-13H2,1-2H3/q+2.
What are the key properties of 1-methyl-1-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]pyrrolidin-1-ium?
1-methyl-1-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]pyrrolidin-1-ium has a molecular weight of 212.38 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]pyrrolidin-1-ium is sourced from PubChem (CID 3048219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).