trimethyl-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]azanium

C12H28N2O+2 — CID 3048210

IUPACtrimethyl-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]azanium
SMILESC[N+](C)(C)CCOCC[N+]1(C)CCCC1
InChIInChI=1S/C12H28N2O/c1-13(2,3)9-11-15-12-10-14(4)7-5-6-8-14/h5-12H2,1-4H3/q+2
InChIKeyISBDKWYSJPHPSI-UHFFFAOYSA-N
MW216.37 g/mol
LogP0.95
Rot. Bonds6

About trimethyl-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]azanium

trimethyl-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]azanium (PubChem CID 3048210) has the molecular formula C12H28N2O+2 and a molecular weight of 216.37 g/mol. Its IUPAC name is trimethyl-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]azanium.

Molecular Properties

Compound Nametrimethyl-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]azanium
PubChem CID3048210
Molecular FormulaC12H28N2O+2
Molecular Weight216.37 g/mol
Exact Mass216.22
IUPAC Nametrimethyl-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]azanium
SMILESC[N+](C)(C)CCOCC[N+]1(C)CCCC1
InChIInChI=1S/C12H28N2O/c1-13(2,3)9-11-15-12-10-14(4)7-5-6-8-14/h5-12H2,1-4H3/q+2
InChIKeyISBDKWYSJPHPSI-UHFFFAOYSA-N
XLogP0.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.37
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]azanium?
The IUPAC name of trimethyl-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]azanium (CID 3048210) is trimethyl-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]azanium.
What is the SMILES notation for trimethyl-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]azanium?
The canonical SMILES for trimethyl-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]azanium is C[N+](C)(C)CCOCC[N+]1(C)CCCC1.
What is the InChIKey of trimethyl-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]azanium?
The InChIKey is ISBDKWYSJPHPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N2O/c1-13(2,3)9-11-15-12-10-14(4)7-5-6-8-14/h5-12H2,1-4H3/q+2.
What are the key properties of trimethyl-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]azanium?
trimethyl-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]azanium has a molecular weight of 216.37 g/mol, XLogP of 0.95, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]azanium is sourced from PubChem (CID 3048210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).