trimethyl(3-oxopropyl)azanium

C6H14NO+ — CID 19936188

IUPACtrimethyl(3-oxopropyl)azanium
SMILESC[N+](C)(C)CCC=O
InChIInChI=1S/C6H14NO/c1-7(2,3)5-4-6-8/h6H,4-5H2,1-3H3/q+1
InChIKeyJEPPDLSMVMVRAR-UHFFFAOYSA-N
MW116.18 g/mol
LogP0.28
Rot. Bonds3

About trimethyl(3-oxopropyl)azanium

trimethyl(3-oxopropyl)azanium (PubChem CID 19936188) has the molecular formula C6H14NO+ and a molecular weight of 116.18 g/mol. Its IUPAC name is trimethyl(3-oxopropyl)azanium.

Molecular Properties

Compound Nametrimethyl(3-oxopropyl)azanium
PubChem CID19936188
Molecular FormulaC6H14NO+
Molecular Weight116.18 g/mol
Exact Mass116.11
IUPAC Nametrimethyl(3-oxopropyl)azanium
SMILESC[N+](C)(C)CCC=O
InChIInChI=1S/C6H14NO/c1-7(2,3)5-4-6-8/h6H,4-5H2,1-3H3/q+1
InChIKeyJEPPDLSMVMVRAR-UHFFFAOYSA-N
XLogP0.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.18
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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(3-oxopropyl)azanium?
The IUPAC name of trimethyl(3-oxopropyl)azanium (CID 19936188) is trimethyl(3-oxopropyl)azanium.
What is the SMILES notation for trimethyl(3-oxopropyl)azanium?
The canonical SMILES for trimethyl(3-oxopropyl)azanium is C[N+](C)(C)CCC=O.
What is the InChIKey of trimethyl(3-oxopropyl)azanium?
The InChIKey is JEPPDLSMVMVRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14NO/c1-7(2,3)5-4-6-8/h6H,4-5H2,1-3H3/q+1.
What are the key properties of trimethyl(3-oxopropyl)azanium?
trimethyl(3-oxopropyl)azanium has a molecular weight of 116.18 g/mol, XLogP of 0.28, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl(3-oxopropyl)azanium is sourced from PubChem (CID 19936188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).