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

C13H30N2O+2 — CID 3048561

IUPACtrimethyl-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]azanium
SMILESC[N+](C)(C)CCOCC[N+]1(C)CCCCC1
InChIInChI=1S/C13H30N2O/c1-14(2,3)10-12-16-13-11-15(4)8-6-5-7-9-15/h5-13H2,1-4H3/q+2
InChIKeyPKHHJPVUZJATSZ-UHFFFAOYSA-N
MW230.40 g/mol
LogP1.34
Rot. Bonds6

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

trimethyl-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]azanium (PubChem CID 3048561) has the molecular formula C13H30N2O+2 and a molecular weight of 230.40 g/mol. Its IUPAC name is trimethyl-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]azanium.

Molecular Properties

Compound Nametrimethyl-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]azanium
PubChem CID3048561
Molecular FormulaC13H30N2O+2
Molecular Weight230.40 g/mol
Exact Mass230.23
IUPAC Nametrimethyl-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]azanium
SMILESC[N+](C)(C)CCOCC[N+]1(C)CCCCC1
InChIInChI=1S/C13H30N2O/c1-14(2,3)10-12-16-13-11-15(4)8-6-5-7-9-15/h5-13H2,1-4H3/q+2
InChIKeyPKHHJPVUZJATSZ-UHFFFAOYSA-N
XLogP1.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.40
LogP ≤ 51.34
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-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]azanium?
The IUPAC name of trimethyl-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]azanium (CID 3048561) is trimethyl-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]azanium.
What is the SMILES notation for trimethyl-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]azanium?
The canonical SMILES for trimethyl-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]azanium is C[N+](C)(C)CCOCC[N+]1(C)CCCCC1.
What is the InChIKey of trimethyl-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]azanium?
The InChIKey is PKHHJPVUZJATSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30N2O/c1-14(2,3)10-12-16-13-11-15(4)8-6-5-7-9-15/h5-13H2,1-4H3/q+2.
What are the key properties of trimethyl-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]azanium?
trimethyl-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]azanium has a molecular weight of 230.40 g/mol, XLogP of 1.34, 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-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]azanium is sourced from PubChem (CID 3048561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).