trimethyl(3-prop-2-enoxypropyl)azanium

C9H20NO+ — CID 87064812

IUPACtrimethyl(3-prop-2-enoxypropyl)azanium
SMILESC=CCOCCC[N+](C)(C)C
InChIInChI=1S/C9H20NO/c1-5-8-11-9-6-7-10(2,3)4/h5H,1,6-9H2,2-4H3/q+1
InChIKeyYJXHALQSYUYSDR-UHFFFAOYSA-N
MW158.26 g/mol
LogP1.29
Rot. Bonds6

About trimethyl(3-prop-2-enoxypropyl)azanium

trimethyl(3-prop-2-enoxypropyl)azanium (PubChem CID 87064812) has the molecular formula C9H20NO+ and a molecular weight of 158.26 g/mol. Its IUPAC name is trimethyl(3-prop-2-enoxypropyl)azanium.

Molecular Properties

Compound Nametrimethyl(3-prop-2-enoxypropyl)azanium
PubChem CID87064812
Molecular FormulaC9H20NO+
Molecular Weight158.26 g/mol
Exact Mass158.15
IUPAC Nametrimethyl(3-prop-2-enoxypropyl)azanium
SMILESC=CCOCCC[N+](C)(C)C
InChIInChI=1S/C9H20NO/c1-5-8-11-9-6-7-10(2,3)4/h5H,1,6-9H2,2-4H3/q+1
InChIKeyYJXHALQSYUYSDR-UHFFFAOYSA-N
XLogP1.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.26
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze trimethyl(3-prop-2-enoxypropyl)azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trimethyl(3-prop-2-enoxypropyl)azanium?
The IUPAC name of trimethyl(3-prop-2-enoxypropyl)azanium (CID 87064812) is trimethyl(3-prop-2-enoxypropyl)azanium.
What is the SMILES notation for trimethyl(3-prop-2-enoxypropyl)azanium?
The canonical SMILES for trimethyl(3-prop-2-enoxypropyl)azanium is C=CCOCCC[N+](C)(C)C.
What is the InChIKey of trimethyl(3-prop-2-enoxypropyl)azanium?
The InChIKey is YJXHALQSYUYSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20NO/c1-5-8-11-9-6-7-10(2,3)4/h5H,1,6-9H2,2-4H3/q+1.
What are the key properties of trimethyl(3-prop-2-enoxypropyl)azanium?
trimethyl(3-prop-2-enoxypropyl)azanium has a molecular weight of 158.26 g/mol, XLogP of 1.29, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl(3-prop-2-enoxypropyl)azanium is sourced from PubChem (CID 87064812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).