butyl-dimethyl-[3-(2-methylprop-2-enoyloxy)propyl]azanium

C13H26NO2+ — CID 139894446

IUPACbutyl-dimethyl-[3-(2-methylprop-2-enoyloxy)propyl]azanium
SMILESC=C(C)C(=O)OCCC[N+](C)(C)CCCC
InChIInChI=1S/C13H26NO2/c1-6-7-9-14(4,5)10-8-11-16-13(15)12(2)3/h2,6-11H2,1,3-5H3/q+1
InChIKeyWRNAENMOVBRHIH-UHFFFAOYSA-N
MW228.36 g/mol
LogP2.37
Rot. Bonds8

About butyl-dimethyl-[3-(2-methylprop-2-enoyloxy)propyl]azanium

butyl-dimethyl-[3-(2-methylprop-2-enoyloxy)propyl]azanium (PubChem CID 139894446) has the molecular formula C13H26NO2+ and a molecular weight of 228.36 g/mol. Its IUPAC name is butyl-dimethyl-[3-(2-methylprop-2-enoyloxy)propyl]azanium.

Molecular Properties

Compound Namebutyl-dimethyl-[3-(2-methylprop-2-enoyloxy)propyl]azanium
PubChem CID139894446
Molecular FormulaC13H26NO2+
Molecular Weight228.36 g/mol
Exact Mass228.20
IUPAC Namebutyl-dimethyl-[3-(2-methylprop-2-enoyloxy)propyl]azanium
SMILESC=C(C)C(=O)OCCC[N+](C)(C)CCCC
InChIInChI=1S/C13H26NO2/c1-6-7-9-14(4,5)10-8-11-16-13(15)12(2)3/h2,6-11H2,1,3-5H3/q+1
InChIKeyWRNAENMOVBRHIH-UHFFFAOYSA-N
XLogP2.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dimethyl-[3-(2-methylprop-2-enoyloxy)propyl]-propylazanium bromide
CID 88686669
dodecyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 15616472
butyl 2-methylprop-2-enoate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;chloride
CID 87942393
butyl 2-methylprop-2-enoate;ethene
CID 158758814
butyl 2-methylprop-2-enoate;methane
CID 159646333
butyl 2-methylprop-2-enoate;λ2-stannane
CID 173448670
diethyl-methyl-[3-(2-methylprop-2-enoyloxy)propyl]azanium
CID 87837598
dodecyl-dimethyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]azanium iodide
CID 118037814
butyl-ethyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 172780069
dimethyl-(2-methylprop-2-enoyloxymethyl)-octylazanium chloride
CID 139894451
octatetracontyl 2-methylprop-2-enoate
CID 141233444
dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;icosyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate
CID 170851547

Frequently Asked Questions

What is the IUPAC name of butyl-dimethyl-[3-(2-methylprop-2-enoyloxy)propyl]azanium?
The IUPAC name of butyl-dimethyl-[3-(2-methylprop-2-enoyloxy)propyl]azanium (CID 139894446) is butyl-dimethyl-[3-(2-methylprop-2-enoyloxy)propyl]azanium.
What is the SMILES notation for butyl-dimethyl-[3-(2-methylprop-2-enoyloxy)propyl]azanium?
The canonical SMILES for butyl-dimethyl-[3-(2-methylprop-2-enoyloxy)propyl]azanium is C=C(C)C(=O)OCCC[N+](C)(C)CCCC.
What is the InChIKey of butyl-dimethyl-[3-(2-methylprop-2-enoyloxy)propyl]azanium?
The InChIKey is WRNAENMOVBRHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26NO2/c1-6-7-9-14(4,5)10-8-11-16-13(15)12(2)3/h2,6-11H2,1,3-5H3/q+1.
What are the key properties of butyl-dimethyl-[3-(2-methylprop-2-enoyloxy)propyl]azanium?
butyl-dimethyl-[3-(2-methylprop-2-enoyloxy)propyl]azanium has a molecular weight of 228.36 g/mol, XLogP of 2.37, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-dimethyl-[3-(2-methylprop-2-enoyloxy)propyl]azanium is sourced from PubChem (CID 139894446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).