dodecyl-diethyl-(2-prop-2-enoyloxyethyl)azanium

C21H42NO2+ — CID 157324966

IUPACdodecyl-diethyl-(2-prop-2-enoyloxyethyl)azanium
SMILESC=CC(=O)OCC[N+](CC)(CC)CCCCCCCCCCCC
InChIInChI=1S/C21H42NO2/c1-5-9-10-11-12-13-14-15-16-17-18-22(7-3,8-4)19-20-24-21(23)6-2/h6H,2,5,7-20H2,1,3-4H3/q+1
InChIKeyBEPMUOQVKHRMNA-UHFFFAOYSA-N
MW340.57 g/mol
LogP5.49
Rot. Bonds17

About dodecyl-diethyl-(2-prop-2-enoyloxyethyl)azanium

dodecyl-diethyl-(2-prop-2-enoyloxyethyl)azanium (PubChem CID 157324966) has the molecular formula C21H42NO2+ and a molecular weight of 340.57 g/mol. Its IUPAC name is dodecyl-diethyl-(2-prop-2-enoyloxyethyl)azanium.

Molecular Properties

Compound Namedodecyl-diethyl-(2-prop-2-enoyloxyethyl)azanium
PubChem CID157324966
Molecular FormulaC21H42NO2+
Molecular Weight340.57 g/mol
Exact Mass340.32
IUPAC Namedodecyl-diethyl-(2-prop-2-enoyloxyethyl)azanium
SMILESC=CC(=O)OCC[N+](CC)(CC)CCCCCCCCCCCC
InChIInChI=1S/C21H42NO2/c1-5-9-10-11-12-13-14-15-16-17-18-22(7-3,8-4)19-20-24-21(23)6-2/h6H,2,5,7-20H2,1,3-4H3/q+1
InChIKeyBEPMUOQVKHRMNA-UHFFFAOYSA-N
XLogP5.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.57
LogP ≤ 55.49
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

dodecyl-ethyl-methyl-(2-prop-2-enoyloxyethyl)azanium
CID 141141400
decyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium
CID 45270101
methyl-di(nonyl)-(2-prop-2-enoyloxyethyl)azanium iodide
CID 164853911
triethyl(3-prop-2-enoyloxypropyl)azanium iodide
CID 141332057
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
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
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669
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;tridecyl prop-2-enoate
CID 159575283
dodecyl-dimethyl-(4-prop-2-enoyloxybutyl)azanium
CID 139894448

Frequently Asked Questions

What is the IUPAC name of dodecyl-diethyl-(2-prop-2-enoyloxyethyl)azanium?
The IUPAC name of dodecyl-diethyl-(2-prop-2-enoyloxyethyl)azanium (CID 157324966) is dodecyl-diethyl-(2-prop-2-enoyloxyethyl)azanium.
What is the SMILES notation for dodecyl-diethyl-(2-prop-2-enoyloxyethyl)azanium?
The canonical SMILES for dodecyl-diethyl-(2-prop-2-enoyloxyethyl)azanium is C=CC(=O)OCC[N+](CC)(CC)CCCCCCCCCCCC.
What is the InChIKey of dodecyl-diethyl-(2-prop-2-enoyloxyethyl)azanium?
The InChIKey is BEPMUOQVKHRMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42NO2/c1-5-9-10-11-12-13-14-15-16-17-18-22(7-3,8-4)19-20-24-21(23)6-2/h6H,2,5,7-20H2,1,3-4H3/q+1.
What are the key properties of dodecyl-diethyl-(2-prop-2-enoyloxyethyl)azanium?
dodecyl-diethyl-(2-prop-2-enoyloxyethyl)azanium has a molecular weight of 340.57 g/mol, XLogP of 5.49, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-diethyl-(2-prop-2-enoyloxyethyl)azanium is sourced from PubChem (CID 157324966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).