benzyl-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-dimethylazanium chloride

C16H24ClNO3 — CID 19971361

IUPACbenzyl-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-dimethylazanium chloride
SMILESC=C(C)C(=O)OCC(O)C[N+](C)(C)Cc1ccccc1.[Cl-]
InChIInChI=1S/C16H24NO3.ClH/c1-13(2)16(19)20-12-15(18)11-17(3,4)10-14-8-6-5-7-9-14;/h5-9,15,18H,1,10-12H2,2-4H3;1H/q+1;/p-1
InChIKeyJHKFBEJIYMINEG-UHFFFAOYSA-M
MW313.83 g/mol
LogP-1.25
Rot. Bonds7

About benzyl-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-dimethylazanium chloride

benzyl-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-dimethylazanium chloride (PubChem CID 19971361) has the molecular formula C16H24ClNO3 and a molecular weight of 313.83 g/mol. Its IUPAC name is benzyl-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-dimethylazanium chloride.

Molecular Properties

Compound Namebenzyl-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-dimethylazanium chloride
PubChem CID19971361
Molecular FormulaC16H24ClNO3
Molecular Weight313.83 g/mol
Exact Mass313.14
IUPAC Namebenzyl-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-dimethylazanium chloride
SMILESC=C(C)C(=O)OCC(O)C[N+](C)(C)Cc1ccccc1.[Cl-]
InChIInChI=1S/C16H24NO3.ClH/c1-13(2)16(19)20-12-15(18)11-17(3,4)10-14-8-6-5-7-9-14;/h5-9,15,18H,1,10-12H2,2-4H3;1H/q+1;/p-1
InChIKeyJHKFBEJIYMINEG-UHFFFAOYSA-M
XLogP-1.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.83
LogP ≤ 5-1.25
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'}

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Frequently Asked Questions

What is the IUPAC name of benzyl-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-dimethylazanium chloride?
The IUPAC name of benzyl-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-dimethylazanium chloride (CID 19971361) is benzyl-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-dimethylazanium chloride.
What is the SMILES notation for benzyl-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-dimethylazanium chloride?
The canonical SMILES for benzyl-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-dimethylazanium chloride is C=C(C)C(=O)OCC(O)C[N+](C)(C)Cc1ccccc1.[Cl-].
What is the InChIKey of benzyl-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-dimethylazanium chloride?
The InChIKey is JHKFBEJIYMINEG-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H24NO3.ClH/c1-13(2)16(19)20-12-15(18)11-17(3,4)10-14-8-6-5-7-9-14;/h5-9,15,18H,1,10-12H2,2-4H3;1H/q+1;/p-1.
What are the key properties of benzyl-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-dimethylazanium chloride?
benzyl-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-dimethylazanium chloride has a molecular weight of 313.83 g/mol, XLogP of -1.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-dimethylazanium chloride is sourced from PubChem (CID 19971361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).