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

C18H26NO3+ — CID 54220176

IUPAC[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-dimethyl-(1-phenylprop-2-enyl)azanium
SMILESC=CC(c1ccccc1)[N+](C)(C)CC(O)COC(=O)C(=C)C
InChIInChI=1S/C18H26NO3/c1-6-17(15-10-8-7-9-11-15)19(4,5)12-16(20)13-22-18(21)14(2)3/h6-11,16-17,20H,1-2,12-13H2,3-5H3/q+1
InChIKeyQCAGLRNJEGTJGU-UHFFFAOYSA-N
MW304.41 g/mol
LogP2.47
Rot. Bonds8

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

[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-dimethyl-(1-phenylprop-2-enyl)azanium (PubChem CID 54220176) has the molecular formula C18H26NO3+ and a molecular weight of 304.41 g/mol. Its IUPAC name is [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-dimethyl-(1-phenylprop-2-enyl)azanium.

Molecular Properties

Compound Name[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-dimethyl-(1-phenylprop-2-enyl)azanium
PubChem CID54220176
Molecular FormulaC18H26NO3+
Molecular Weight304.41 g/mol
Exact Mass304.19
IUPAC Name[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-dimethyl-(1-phenylprop-2-enyl)azanium
SMILESC=CC(c1ccccc1)[N+](C)(C)CC(O)COC(=O)C(=C)C
InChIInChI=1S/C18H26NO3/c1-6-17(15-10-8-7-9-11-15)19(4,5)12-16(20)13-22-18(21)14(2)3/h6-11,16-17,20H,1-2,12-13H2,3-5H3/q+1
InChIKeyQCAGLRNJEGTJGU-UHFFFAOYSA-N
XLogP2.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 52.47
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 [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-dimethyl-(1-phenylprop-2-enyl)azanium?
The IUPAC name of [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-dimethyl-(1-phenylprop-2-enyl)azanium (CID 54220176) is [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-dimethyl-(1-phenylprop-2-enyl)azanium.
What is the SMILES notation for [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-dimethyl-(1-phenylprop-2-enyl)azanium?
The canonical SMILES for [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-dimethyl-(1-phenylprop-2-enyl)azanium is C=CC(c1ccccc1)[N+](C)(C)CC(O)COC(=O)C(=C)C.
What is the InChIKey of [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-dimethyl-(1-phenylprop-2-enyl)azanium?
The InChIKey is QCAGLRNJEGTJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26NO3/c1-6-17(15-10-8-7-9-11-15)19(4,5)12-16(20)13-22-18(21)14(2)3/h6-11,16-17,20H,1-2,12-13H2,3-5H3/q+1.
What are the key properties of [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-dimethyl-(1-phenylprop-2-enyl)azanium?
[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-dimethyl-(1-phenylprop-2-enyl)azanium has a molecular weight of 304.41 g/mol, XLogP of 2.47, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-dimethyl-(1-phenylprop-2-enyl)azanium is sourced from PubChem (CID 54220176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).