dodecyl-ethyl-methyl-(2-prop-2-enoyloxyethyl)azanium

C20H40NO2+ — CID 141141400

IUPACdodecyl-ethyl-methyl-(2-prop-2-enoyloxyethyl)azanium
SMILESC=CC(=O)OCC[N+](C)(CC)CCCCCCCCCCCC
InChIInChI=1S/C20H40NO2/c1-5-8-9-10-11-12-13-14-15-16-17-21(4,7-3)18-19-23-20(22)6-2/h6H,2,5,7-19H2,1,3-4H3/q+1
InChIKeyZCBWPYHUDYCETC-UHFFFAOYSA-N
MW326.55 g/mol
LogP5.10
Rot. Bonds16

About dodecyl-ethyl-methyl-(2-prop-2-enoyloxyethyl)azanium

dodecyl-ethyl-methyl-(2-prop-2-enoyloxyethyl)azanium (PubChem CID 141141400) has the molecular formula C20H40NO2+ and a molecular weight of 326.55 g/mol. Its IUPAC name is dodecyl-ethyl-methyl-(2-prop-2-enoyloxyethyl)azanium.

Molecular Properties

Compound Namedodecyl-ethyl-methyl-(2-prop-2-enoyloxyethyl)azanium
PubChem CID141141400
Molecular FormulaC20H40NO2+
Molecular Weight326.55 g/mol
Exact Mass326.31
IUPAC Namedodecyl-ethyl-methyl-(2-prop-2-enoyloxyethyl)azanium
SMILESC=CC(=O)OCC[N+](C)(CC)CCCCCCCCCCCC
InChIInChI=1S/C20H40NO2/c1-5-8-9-10-11-12-13-14-15-16-17-21(4,7-3)18-19-23-20(22)6-2/h6H,2,5,7-19H2,1,3-4H3/q+1
InChIKeyZCBWPYHUDYCETC-UHFFFAOYSA-N
XLogP5.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.55
LogP ≤ 55.10
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

methyl-di(nonyl)-(2-prop-2-enoyloxyethyl)azanium iodide
CID 164853911
dodecyl-diethyl-(2-prop-2-enoyloxyethyl)azanium
CID 157324966
decyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium
CID 45270101
diethyl-methyl-(4-prop-2-enoyloxybutyl)azanium
CID 54323618
dodecyl-dimethyl-(4-prop-2-enoyloxybutyl)azanium
CID 139894448
methyl-[(9Z,11E,13E)-octadeca-9,11,13-trienyl]-bis(2-prop-2-enoyloxyethyl)azanium
CID 132515683
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669
docosyl prop-2-enoate;henicosyl prop-2-enoate;icosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 159127322
pentatriacontyl prop-2-enoate
CID 141309454
hexyl prop-2-enoate
CID 17259
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
decyl prop-2-enoate
CID 162172023

Frequently Asked Questions

What is the IUPAC name of dodecyl-ethyl-methyl-(2-prop-2-enoyloxyethyl)azanium?
The IUPAC name of dodecyl-ethyl-methyl-(2-prop-2-enoyloxyethyl)azanium (CID 141141400) is dodecyl-ethyl-methyl-(2-prop-2-enoyloxyethyl)azanium.
What is the SMILES notation for dodecyl-ethyl-methyl-(2-prop-2-enoyloxyethyl)azanium?
The canonical SMILES for dodecyl-ethyl-methyl-(2-prop-2-enoyloxyethyl)azanium is C=CC(=O)OCC[N+](C)(CC)CCCCCCCCCCCC.
What is the InChIKey of dodecyl-ethyl-methyl-(2-prop-2-enoyloxyethyl)azanium?
The InChIKey is ZCBWPYHUDYCETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40NO2/c1-5-8-9-10-11-12-13-14-15-16-17-21(4,7-3)18-19-23-20(22)6-2/h6H,2,5,7-19H2,1,3-4H3/q+1.
What are the key properties of dodecyl-ethyl-methyl-(2-prop-2-enoyloxyethyl)azanium?
dodecyl-ethyl-methyl-(2-prop-2-enoyloxyethyl)azanium has a molecular weight of 326.55 g/mol, XLogP of 5.10, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-ethyl-methyl-(2-prop-2-enoyloxyethyl)azanium is sourced from PubChem (CID 141141400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).