benzyl-(3-but-2-enoyloxy-2-hydroxypropyl)-dimethylazanium

C16H24NO3+ — CID 57305786

IUPACbenzyl-(3-but-2-enoyloxy-2-hydroxypropyl)-dimethylazanium
SMILESCC=CC(=O)OCC(O)C[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C16H24NO3/c1-4-8-16(19)20-13-15(18)12-17(2,3)11-14-9-6-5-7-10-14/h4-10,15,18H,11-13H2,1-3H3/q+1
InChIKeyMCGGKOLXSNFJFG-UHFFFAOYSA-N
MW278.37 g/mol
LogP1.74
Rot. Bonds7

About benzyl-(3-but-2-enoyloxy-2-hydroxypropyl)-dimethylazanium

benzyl-(3-but-2-enoyloxy-2-hydroxypropyl)-dimethylazanium (PubChem CID 57305786) has the molecular formula C16H24NO3+ and a molecular weight of 278.37 g/mol. Its IUPAC name is benzyl-(3-but-2-enoyloxy-2-hydroxypropyl)-dimethylazanium.

Molecular Properties

Compound Namebenzyl-(3-but-2-enoyloxy-2-hydroxypropyl)-dimethylazanium
PubChem CID57305786
Molecular FormulaC16H24NO3+
Molecular Weight278.37 g/mol
Exact Mass278.18
IUPAC Namebenzyl-(3-but-2-enoyloxy-2-hydroxypropyl)-dimethylazanium
SMILESCC=CC(=O)OCC(O)C[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C16H24NO3/c1-4-8-16(19)20-13-15(18)12-17(2,3)11-14-9-6-5-7-10-14/h4-10,15,18H,11-13H2,1-3H3/q+1
InChIKeyMCGGKOLXSNFJFG-UHFFFAOYSA-N
XLogP1.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 51.74
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-(3-but-2-enoyloxy-2-hydroxypropyl)-dimethylazanium?
The IUPAC name of benzyl-(3-but-2-enoyloxy-2-hydroxypropyl)-dimethylazanium (CID 57305786) is benzyl-(3-but-2-enoyloxy-2-hydroxypropyl)-dimethylazanium.
What is the SMILES notation for benzyl-(3-but-2-enoyloxy-2-hydroxypropyl)-dimethylazanium?
The canonical SMILES for benzyl-(3-but-2-enoyloxy-2-hydroxypropyl)-dimethylazanium is CC=CC(=O)OCC(O)C[N+](C)(C)Cc1ccccc1.
What is the InChIKey of benzyl-(3-but-2-enoyloxy-2-hydroxypropyl)-dimethylazanium?
The InChIKey is MCGGKOLXSNFJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24NO3/c1-4-8-16(19)20-13-15(18)12-17(2,3)11-14-9-6-5-7-10-14/h4-10,15,18H,11-13H2,1-3H3/q+1.
What are the key properties of benzyl-(3-but-2-enoyloxy-2-hydroxypropyl)-dimethylazanium?
benzyl-(3-but-2-enoyloxy-2-hydroxypropyl)-dimethylazanium has a molecular weight of 278.37 g/mol, XLogP of 1.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-(3-but-2-enoyloxy-2-hydroxypropyl)-dimethylazanium is sourced from PubChem (CID 57305786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).