trimethyl(2-prop-2-enoyloxypropyl)azanium

C9H18NO2+ — CID 3038545

IUPACtrimethyl(2-prop-2-enoyloxypropyl)azanium
SMILESC=CC(=O)OC(C)C[N+](C)(C)C
InChIInChI=1S/C9H18NO2/c1-6-9(11)12-8(2)7-10(3,4)5/h6,8H,1,7H2,2-5H3/q+1
InChIKeyMDQZKNJHOMOCIW-UHFFFAOYSA-N
MW172.25 g/mol
LogP0.81
Rot. Bonds4

About trimethyl(2-prop-2-enoyloxypropyl)azanium

trimethyl(2-prop-2-enoyloxypropyl)azanium (PubChem CID 3038545) has the molecular formula C9H18NO2+ and a molecular weight of 172.25 g/mol. Its IUPAC name is trimethyl(2-prop-2-enoyloxypropyl)azanium.

Molecular Properties

Compound Nametrimethyl(2-prop-2-enoyloxypropyl)azanium
PubChem CID3038545
Molecular FormulaC9H18NO2+
Molecular Weight172.25 g/mol
Exact Mass172.13
IUPAC Nametrimethyl(2-prop-2-enoyloxypropyl)azanium
SMILESC=CC(=O)OC(C)C[N+](C)(C)C
InChIInChI=1S/C9H18NO2/c1-6-9(11)12-8(2)7-10(3,4)5/h6,8H,1,7H2,2-5H3/q+1
InChIKeyMDQZKNJHOMOCIW-UHFFFAOYSA-N
XLogP0.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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-prop-2-enoyloxypropyl)azanium?
The IUPAC name of trimethyl(2-prop-2-enoyloxypropyl)azanium (CID 3038545) is trimethyl(2-prop-2-enoyloxypropyl)azanium.
What is the SMILES notation for trimethyl(2-prop-2-enoyloxypropyl)azanium?
The canonical SMILES for trimethyl(2-prop-2-enoyloxypropyl)azanium is C=CC(=O)OC(C)C[N+](C)(C)C.
What is the InChIKey of trimethyl(2-prop-2-enoyloxypropyl)azanium?
The InChIKey is MDQZKNJHOMOCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18NO2/c1-6-9(11)12-8(2)7-10(3,4)5/h6,8H,1,7H2,2-5H3/q+1.
What are the key properties of trimethyl(2-prop-2-enoyloxypropyl)azanium?
trimethyl(2-prop-2-enoyloxypropyl)azanium has a molecular weight of 172.25 g/mol, XLogP of 0.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl(2-prop-2-enoyloxypropyl)azanium is sourced from PubChem (CID 3038545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).