4-ethyl-1,2,2-trimethyl-1-propylazetidin-1-ium

C11H24N+ — CID 123319500

IUPAC4-ethyl-1,2,2-trimethyl-1-propylazetidin-1-ium
SMILESCCC[N+]1(C)C(CC)CC1(C)C
InChIInChI=1S/C11H24N/c1-6-8-12(5)10(7-2)9-11(12,3)4/h10H,6-9H2,1-5H3/q+1
InChIKeyPWFILAVDEYCUIX-UHFFFAOYSA-N
MW170.32 g/mol
LogP2.80
Rot. Bonds3

About 4-ethyl-1,2,2-trimethyl-1-propylazetidin-1-ium

4-ethyl-1,2,2-trimethyl-1-propylazetidin-1-ium (PubChem CID 123319500) has the molecular formula C11H24N+ and a molecular weight of 170.32 g/mol. Its IUPAC name is 4-ethyl-1,2,2-trimethyl-1-propylazetidin-1-ium.

Molecular Properties

Compound Name4-ethyl-1,2,2-trimethyl-1-propylazetidin-1-ium
PubChem CID123319500
Molecular FormulaC11H24N+
Molecular Weight170.32 g/mol
Exact Mass170.19
IUPAC Name4-ethyl-1,2,2-trimethyl-1-propylazetidin-1-ium
SMILESCCC[N+]1(C)C(CC)CC1(C)C
InChIInChI=1S/C11H24N/c1-6-8-12(5)10(7-2)9-11(12,3)4/h10H,6-9H2,1-5H3/q+1
InChIKeyPWFILAVDEYCUIX-UHFFFAOYSA-N
XLogP2.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.32
LogP ≤ 52.80
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 4-ethyl-1,2,2-trimethyl-1-propylazetidin-1-ium?
The IUPAC name of 4-ethyl-1,2,2-trimethyl-1-propylazetidin-1-ium (CID 123319500) is 4-ethyl-1,2,2-trimethyl-1-propylazetidin-1-ium.
What is the SMILES notation for 4-ethyl-1,2,2-trimethyl-1-propylazetidin-1-ium?
The canonical SMILES for 4-ethyl-1,2,2-trimethyl-1-propylazetidin-1-ium is CCC[N+]1(C)C(CC)CC1(C)C.
What is the InChIKey of 4-ethyl-1,2,2-trimethyl-1-propylazetidin-1-ium?
The InChIKey is PWFILAVDEYCUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N/c1-6-8-12(5)10(7-2)9-11(12,3)4/h10H,6-9H2,1-5H3/q+1.
What are the key properties of 4-ethyl-1,2,2-trimethyl-1-propylazetidin-1-ium?
4-ethyl-1,2,2-trimethyl-1-propylazetidin-1-ium has a molecular weight of 170.32 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1,2,2-trimethyl-1-propylazetidin-1-ium is sourced from PubChem (CID 123319500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).