butyl-ethyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium

C13H26NO2+ — CID 172780069

IUPACbutyl-ethyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
SMILESC=C(C)C(=O)OCC[N+](C)(CC)CCCC
InChIInChI=1S/C13H26NO2/c1-6-8-9-14(5,7-2)10-11-16-13(15)12(3)4/h3,6-11H2,1-2,4-5H3/q+1
InChIKeyODFKNMJXIIQVBN-UHFFFAOYSA-N
MW228.36 g/mol
LogP2.37
Rot. Bonds8

About butyl-ethyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium

butyl-ethyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium (PubChem CID 172780069) has the molecular formula C13H26NO2+ and a molecular weight of 228.36 g/mol. Its IUPAC name is butyl-ethyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium.

Molecular Properties

Compound Namebutyl-ethyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
PubChem CID172780069
Molecular FormulaC13H26NO2+
Molecular Weight228.36 g/mol
Exact Mass228.20
IUPAC Namebutyl-ethyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
SMILESC=C(C)C(=O)OCC[N+](C)(CC)CCCC
InChIInChI=1S/C13H26NO2/c1-6-8-9-14(5,7-2)10-11-16-13(15)12(3)4/h3,6-11H2,1-2,4-5H3/q+1
InChIKeyODFKNMJXIIQVBN-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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

hexadecyl-methyl-bis[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide
CID 141375181
diethyl-methyl-[3-(2-methylprop-2-enoyloxy)propyl]azanium
CID 87837598
butyl-dimethyl-[3-(2-methylprop-2-enoyloxy)propyl]azanium
CID 139894446
dodecyl-[2-(2-methylprop-2-enoyloxy)ethyl]-dioctylazanium
CID 172690680
butyl 2-methylprop-2-enoate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;chloride
CID 87942393
diethyl-hexadecyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide
CID 139884591
dodecyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 15616472
butyl-methyl-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]-[3-oxo-3-(2-propanoyloxyethoxy)propyl]azanium
CID 123840070
diethyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;trifluoromethanesulfonate
CID 159178640
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

Frequently Asked Questions

What is the IUPAC name of butyl-ethyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium?
The IUPAC name of butyl-ethyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium (CID 172780069) is butyl-ethyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium.
What is the SMILES notation for butyl-ethyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium?
The canonical SMILES for butyl-ethyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium is C=C(C)C(=O)OCC[N+](C)(CC)CCCC.
What is the InChIKey of butyl-ethyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium?
The InChIKey is ODFKNMJXIIQVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26NO2/c1-6-8-9-14(5,7-2)10-11-16-13(15)12(3)4/h3,6-11H2,1-2,4-5H3/q+1.
What are the key properties of butyl-ethyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium?
butyl-ethyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]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-ethyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium is sourced from PubChem (CID 172780069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).