diethyl-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-(1-phenylprop-2-enyl)azanium

C20H30NO3+ — CID 54540348

IUPACdiethyl-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-(1-phenylprop-2-enyl)azanium
SMILESC=CC(c1ccccc1)[N+](CC)(CC)CC(O)COC(=O)C(=C)C
InChIInChI=1S/C20H30NO3/c1-6-19(17-12-10-9-11-13-17)21(7-2,8-3)14-18(22)15-24-20(23)16(4)5/h6,9-13,18-19,22H,1,4,7-8,14-15H2,2-3,5H3/q+1
InChIKeyZCSVXHICPGXLJI-UHFFFAOYSA-N
MW332.46 g/mol
LogP3.25
Rot. Bonds10

About diethyl-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-(1-phenylprop-2-enyl)azanium

diethyl-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-(1-phenylprop-2-enyl)azanium (PubChem CID 54540348) has the molecular formula C20H30NO3+ and a molecular weight of 332.46 g/mol. Its IUPAC name is diethyl-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-(1-phenylprop-2-enyl)azanium.

Molecular Properties

Compound Namediethyl-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-(1-phenylprop-2-enyl)azanium
PubChem CID54540348
Molecular FormulaC20H30NO3+
Molecular Weight332.46 g/mol
Exact Mass332.22
IUPAC Namediethyl-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-(1-phenylprop-2-enyl)azanium
SMILESC=CC(c1ccccc1)[N+](CC)(CC)CC(O)COC(=O)C(=C)C
InChIInChI=1S/C20H30NO3/c1-6-19(17-12-10-9-11-13-17)21(7-2,8-3)14-18(22)15-24-20(23)16(4)5/h6,9-13,18-19,22H,1,4,7-8,14-15H2,2-3,5H3/q+1
InChIKeyZCSVXHICPGXLJI-UHFFFAOYSA-N
XLogP3.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.46
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-(1-phenylprop-2-enyl)azanium?
The IUPAC name of diethyl-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-(1-phenylprop-2-enyl)azanium (CID 54540348) is diethyl-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-(1-phenylprop-2-enyl)azanium.
What is the SMILES notation for diethyl-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-(1-phenylprop-2-enyl)azanium?
The canonical SMILES for diethyl-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-(1-phenylprop-2-enyl)azanium is C=CC(c1ccccc1)[N+](CC)(CC)CC(O)COC(=O)C(=C)C.
What is the InChIKey of diethyl-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-(1-phenylprop-2-enyl)azanium?
The InChIKey is ZCSVXHICPGXLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30NO3/c1-6-19(17-12-10-9-11-13-17)21(7-2,8-3)14-18(22)15-24-20(23)16(4)5/h6,9-13,18-19,22H,1,4,7-8,14-15H2,2-3,5H3/q+1.
What are the key properties of diethyl-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-(1-phenylprop-2-enyl)azanium?
diethyl-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-(1-phenylprop-2-enyl)azanium has a molecular weight of 332.46 g/mol, XLogP of 3.25, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-(1-phenylprop-2-enyl)azanium is sourced from PubChem (CID 54540348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).