2-hydroxyethyl-dimethyl-(2-phenylprop-2-enyl)azanium

C13H20NO+ — CID 20792573

IUPAC2-hydroxyethyl-dimethyl-(2-phenylprop-2-enyl)azanium
SMILESC=C(C[N+](C)(C)CCO)c1ccccc1
InChIInChI=1S/C13H20NO/c1-12(11-14(2,3)9-10-15)13-7-5-4-6-8-13/h4-8,15H,1,9-11H2,2-3H3/q+1
InChIKeySKHTUHJDKYVWEM-UHFFFAOYSA-N
MW206.31 g/mol
LogP1.77
Rot. Bonds5

About 2-hydroxyethyl-dimethyl-(2-phenylprop-2-enyl)azanium

2-hydroxyethyl-dimethyl-(2-phenylprop-2-enyl)azanium (PubChem CID 20792573) has the molecular formula C13H20NO+ and a molecular weight of 206.31 g/mol. Its IUPAC name is 2-hydroxyethyl-dimethyl-(2-phenylprop-2-enyl)azanium.

Molecular Properties

Compound Name2-hydroxyethyl-dimethyl-(2-phenylprop-2-enyl)azanium
PubChem CID20792573
Molecular FormulaC13H20NO+
Molecular Weight206.31 g/mol
Exact Mass206.15
IUPAC Name2-hydroxyethyl-dimethyl-(2-phenylprop-2-enyl)azanium
SMILESC=C(C[N+](C)(C)CCO)c1ccccc1
InChIInChI=1S/C13H20NO/c1-12(11-14(2,3)9-10-15)13-7-5-4-6-8-13/h4-8,15H,1,9-11H2,2-3H3/q+1
InChIKeySKHTUHJDKYVWEM-UHFFFAOYSA-N
XLogP1.77
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

trimethyl(2-phenylprop-2-enyl)azanium
CID 10901234
benzenesulfonate;dimethyl-octyl-(2-phenylprop-2-enyl)azanium
CID 161180099
tributyl(2-phenylprop-2-enyl)azanium
CID 20792578
2-hydroxyethyl-dimethyl-(2-phenylethyl)azanium
CID 10826158
diheptyl-methyl-(2-phenylprop-2-enyl)azanium;tetraphenylboranuide
CID 161058634
dibutyl-(2-phenylprop-2-enyl)-propylazanium bromide
CID 159524778
(2R)-2-methyl-4-phenylpent-4-en-1-ol
CID 10535285
ethane-1,2-diol;prop-1-en-2-ylbenzene
CID 68647860
pent-1-en-2-ylbenzene
CID 521761
2-phenyl-N-prop-1-en-2-ylprop-2-en-1-amine
CID 134356693
benzoyloxy-(2-hydroxyethyl)-dimethylazanium
CID 12072171
2-phenylprop-2-en-1-amine;propane
CID 143101756

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl-dimethyl-(2-phenylprop-2-enyl)azanium?
The IUPAC name of 2-hydroxyethyl-dimethyl-(2-phenylprop-2-enyl)azanium (CID 20792573) is 2-hydroxyethyl-dimethyl-(2-phenylprop-2-enyl)azanium.
What is the SMILES notation for 2-hydroxyethyl-dimethyl-(2-phenylprop-2-enyl)azanium?
The canonical SMILES for 2-hydroxyethyl-dimethyl-(2-phenylprop-2-enyl)azanium is C=C(C[N+](C)(C)CCO)c1ccccc1.
What is the InChIKey of 2-hydroxyethyl-dimethyl-(2-phenylprop-2-enyl)azanium?
The InChIKey is SKHTUHJDKYVWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20NO/c1-12(11-14(2,3)9-10-15)13-7-5-4-6-8-13/h4-8,15H,1,9-11H2,2-3H3/q+1.
What are the key properties of 2-hydroxyethyl-dimethyl-(2-phenylprop-2-enyl)azanium?
2-hydroxyethyl-dimethyl-(2-phenylprop-2-enyl)azanium has a molecular weight of 206.31 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-dimethyl-(2-phenylprop-2-enyl)azanium is sourced from PubChem (CID 20792573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).