benzyl-(2-hydroxyethyl)-dimethylazanium;prop-2-enoate

C14H21NO3 — CID 87376454

IUPACbenzyl-(2-hydroxyethyl)-dimethylazanium;prop-2-enoate
SMILESC=CC(=O)[O-].C[N+](C)(CCO)Cc1ccccc1
InChIInChI=1S/C11H18NO.C3H4O2/c1-12(2,8-9-13)10-11-6-4-3-5-7-11;1-2-3(4)5/h3-7,13H,8-10H2,1-2H3;2H,1H2,(H,4,5)/q+1;/p-1
InChIKeyVMWXGNSUQDJGSQ-UHFFFAOYSA-M
MW251.33 g/mol
LogP0.18
Rot. Bonds5

About benzyl-(2-hydroxyethyl)-dimethylazanium;prop-2-enoate

benzyl-(2-hydroxyethyl)-dimethylazanium;prop-2-enoate (PubChem CID 87376454) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is benzyl-(2-hydroxyethyl)-dimethylazanium;prop-2-enoate.

Molecular Properties

Compound Namebenzyl-(2-hydroxyethyl)-dimethylazanium;prop-2-enoate
PubChem CID87376454
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Namebenzyl-(2-hydroxyethyl)-dimethylazanium;prop-2-enoate
SMILESC=CC(=O)[O-].C[N+](C)(CCO)Cc1ccccc1
InChIInChI=1S/C11H18NO.C3H4O2/c1-12(2,8-9-13)10-11-6-4-3-5-7-11;1-2-3(4)5/h3-7,13H,8-10H2,1-2H3;2H,1H2,(H,4,5)/q+1;/p-1
InChIKeyVMWXGNSUQDJGSQ-UHFFFAOYSA-M
XLogP0.18
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze benzyl-(2-hydroxyethyl)-dimethylazanium;prop-2-enoate with MolForge

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

Launch Full Analysis

Related Compounds

bis(benzyl-(2-hydroxyethyl)-dimethylazanium);bicyclo[2.2.2]octane;dichloride
CID 173455549
bis((4-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium);prop-2-enoate;bromide
CID 143427879
bis(benzyl-dimethyl-[2-(prop-2-enoylamino)ethyl]azanium);sulfate
CID 87998087
(E)-but-2-enedioate;bis(dibenzyl-methyl-(2-phenylethyl)azanium)
CID 175591945
benzyl-dimethyl-(4-prop-2-enoyloxybutyl)azanium iodide
CID 141315122
benzyl-(2-hydroxy-3-oxopent-4-enyl)-dimethylazanium chloride
CID 174771371
prop-2-enoate;trimethyl(phenyl)azanium
CID 126506580
phenylmethanethiol;prop-2-enoate
CID 21261742
benzyl-(3-carboxypropyl)-dimethylazanium
CID 90655213
2-hydroxyethyl-[[4-[4-[[2-hydroxyethyl(dimethyl)azaniumyl]methyl]phenyl]phenyl]methyl]-dimethylazanium
CID 71605353
benzyl-[2-[benzyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;dibromide;dihydrate
CID 139074114
bis(benzyl-dodecyl-dimethylazanium);butanedioate
CID 118659054

Frequently Asked Questions

What is the IUPAC name of benzyl-(2-hydroxyethyl)-dimethylazanium;prop-2-enoate?
The IUPAC name of benzyl-(2-hydroxyethyl)-dimethylazanium;prop-2-enoate (CID 87376454) is benzyl-(2-hydroxyethyl)-dimethylazanium;prop-2-enoate.
What is the SMILES notation for benzyl-(2-hydroxyethyl)-dimethylazanium;prop-2-enoate?
The canonical SMILES for benzyl-(2-hydroxyethyl)-dimethylazanium;prop-2-enoate is C=CC(=O)[O-].C[N+](C)(CCO)Cc1ccccc1.
What is the InChIKey of benzyl-(2-hydroxyethyl)-dimethylazanium;prop-2-enoate?
The InChIKey is VMWXGNSUQDJGSQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H18NO.C3H4O2/c1-12(2,8-9-13)10-11-6-4-3-5-7-11;1-2-3(4)5/h3-7,13H,8-10H2,1-2H3;2H,1H2,(H,4,5)/q+1;/p-1.
What are the key properties of benzyl-(2-hydroxyethyl)-dimethylazanium;prop-2-enoate?
benzyl-(2-hydroxyethyl)-dimethylazanium;prop-2-enoate has a molecular weight of 251.33 g/mol, XLogP of 0.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-(2-hydroxyethyl)-dimethylazanium;prop-2-enoate is sourced from PubChem (CID 87376454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).