diethyl-methyl-(4-prop-2-enoyloxybutyl)azanium

C12H24NO2+ — CID 54323618

IUPACdiethyl-methyl-(4-prop-2-enoyloxybutyl)azanium
SMILESC=CC(=O)OCCCC[N+](C)(CC)CC
InChIInChI=1S/C12H24NO2/c1-5-12(14)15-11-9-8-10-13(4,6-2)7-3/h5H,1,6-11H2,2-4H3/q+1
InChIKeySTJJETNJQUNTJM-UHFFFAOYSA-N
MW214.33 g/mol
LogP1.98
Rot. Bonds8

About diethyl-methyl-(4-prop-2-enoyloxybutyl)azanium

diethyl-methyl-(4-prop-2-enoyloxybutyl)azanium (PubChem CID 54323618) has the molecular formula C12H24NO2+ and a molecular weight of 214.33 g/mol. Its IUPAC name is diethyl-methyl-(4-prop-2-enoyloxybutyl)azanium.

Molecular Properties

Compound Namediethyl-methyl-(4-prop-2-enoyloxybutyl)azanium
PubChem CID54323618
Molecular FormulaC12H24NO2+
Molecular Weight214.33 g/mol
Exact Mass214.18
IUPAC Namediethyl-methyl-(4-prop-2-enoyloxybutyl)azanium
SMILESC=CC(=O)OCCCC[N+](C)(CC)CC
InChIInChI=1S/C12H24NO2/c1-5-12(14)15-11-9-8-10-13(4,6-2)7-3/h5H,1,6-11H2,2-4H3/q+1
InChIKeySTJJETNJQUNTJM-UHFFFAOYSA-N
XLogP1.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 51.98
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

trimethyl(8-prop-2-enoyloxyoctyl)azanium
CID 10060306
dodecyl-ethyl-methyl-(2-prop-2-enoyloxyethyl)azanium
CID 141141400
dodecyl-dimethyl-(4-prop-2-enoyloxybutyl)azanium
CID 139894448
methyl-di(nonyl)-(2-prop-2-enoyloxyethyl)azanium iodide
CID 164853911
triethyl(3-prop-2-enoyloxypropyl)azanium iodide
CID 141332057
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
docosyl prop-2-enoate;henicosyl prop-2-enoate;icosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 159127322
decyl prop-2-enoate
CID 162172023
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669
pentatriacontyl prop-2-enoate
CID 141309454
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650

Frequently Asked Questions

What is the IUPAC name of diethyl-methyl-(4-prop-2-enoyloxybutyl)azanium?
The IUPAC name of diethyl-methyl-(4-prop-2-enoyloxybutyl)azanium (CID 54323618) is diethyl-methyl-(4-prop-2-enoyloxybutyl)azanium.
What is the SMILES notation for diethyl-methyl-(4-prop-2-enoyloxybutyl)azanium?
The canonical SMILES for diethyl-methyl-(4-prop-2-enoyloxybutyl)azanium is C=CC(=O)OCCCC[N+](C)(CC)CC.
What is the InChIKey of diethyl-methyl-(4-prop-2-enoyloxybutyl)azanium?
The InChIKey is STJJETNJQUNTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24NO2/c1-5-12(14)15-11-9-8-10-13(4,6-2)7-3/h5H,1,6-11H2,2-4H3/q+1.
What are the key properties of diethyl-methyl-(4-prop-2-enoyloxybutyl)azanium?
diethyl-methyl-(4-prop-2-enoyloxybutyl)azanium has a molecular weight of 214.33 g/mol, XLogP of 1.98, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-methyl-(4-prop-2-enoyloxybutyl)azanium is sourced from PubChem (CID 54323618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).