prop-2-enoate;trimethyl(phenyl)azanium

C12H17NO2 — CID 126506580

IUPACprop-2-enoate;trimethyl(phenyl)azanium
SMILESC=CC(=O)[O-].C[N+](C)(C)c1ccccc1
InChIInChI=1S/C9H14N.C3H4O2/c1-10(2,3)9-7-5-4-6-8-9;1-2-3(4)5/h4-8H,1-3H3;2H,1H2,(H,4,5)/q+1;/p-1
InChIKeyDGUTXSBBNRQOKD-UHFFFAOYSA-M
MW207.27 g/mol
LogP0.81
Rot. Bonds2

About prop-2-enoate;trimethyl(phenyl)azanium

prop-2-enoate;trimethyl(phenyl)azanium (PubChem CID 126506580) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is prop-2-enoate;trimethyl(phenyl)azanium.

Molecular Properties

Compound Nameprop-2-enoate;trimethyl(phenyl)azanium
PubChem CID126506580
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Nameprop-2-enoate;trimethyl(phenyl)azanium
SMILESC=CC(=O)[O-].C[N+](C)(C)c1ccccc1
InChIInChI=1S/C9H14N.C3H4O2/c1-10(2,3)9-7-5-4-6-8-9;1-2-3(4)5/h4-8H,1-3H3;2H,1H2,(H,4,5)/q+1;/p-1
InChIKeyDGUTXSBBNRQOKD-UHFFFAOYSA-M
XLogP0.81
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
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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Related Compounds

oxalate;bis(trimethyl(phenyl)azanium)
CID 66900184
propanoate;trimethyl(phenyl)azanium
CID 70571170
dimethyl-(113C)methyl-phenylazanium iodide
CID 11334548
trimethyl(phenyl)azanium fluoride
CID 15787908
trimethyl(phenyl)azanium permanganate
CID 134811481
lithium;prop-2-enoate;styrene
CID 163806706
dimethyl-phenyl-prop-2-enylazanium acetate
CID 163299639
methane;tetrakis(prop-2-enoate);tetrakis(tetramethylazanium)
CID 158693664
benzyl-(2-hydroxyethyl)-dimethylazanium;prop-2-enoate
CID 87376454
ethanolate;trimethyl(phenyl)azanium
CID 12512092
acetyl-ethenyl-methyl-phenylazanium
CID 67481745
phenylmethanethiol;prop-2-enoate
CID 21261742

Frequently Asked Questions

What is the IUPAC name of prop-2-enoate;trimethyl(phenyl)azanium?
The IUPAC name of prop-2-enoate;trimethyl(phenyl)azanium (CID 126506580) is prop-2-enoate;trimethyl(phenyl)azanium.
What is the SMILES notation for prop-2-enoate;trimethyl(phenyl)azanium?
The canonical SMILES for prop-2-enoate;trimethyl(phenyl)azanium is C=CC(=O)[O-].C[N+](C)(C)c1ccccc1.
What is the InChIKey of prop-2-enoate;trimethyl(phenyl)azanium?
The InChIKey is DGUTXSBBNRQOKD-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H14N.C3H4O2/c1-10(2,3)9-7-5-4-6-8-9;1-2-3(4)5/h4-8H,1-3H3;2H,1H2,(H,4,5)/q+1;/p-1.
What are the key properties of prop-2-enoate;trimethyl(phenyl)azanium?
prop-2-enoate;trimethyl(phenyl)azanium has a molecular weight of 207.27 g/mol, XLogP of 0.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enoate;trimethyl(phenyl)azanium is sourced from PubChem (CID 126506580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).