diethyl-hexadecyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide

C26H52BrNO2 — CID 139884591

IUPACdiethyl-hexadecyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide
SMILESC=C(C)C(=O)OCC[N+](CC)(CC)CCCCCCCCCCCCCCCC.[Br-]
InChIInChI=1S/C26H52NO2.BrH/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(7-2,8-3)23-24-29-26(28)25(4)5;/h4,6-24H2,1-3,5H3;1H/q+1;/p-1
InChIKeySWVPJECSKMIENW-UHFFFAOYSA-M
MW490.61 g/mol
LogP4.45
Rot. Bonds21

About diethyl-hexadecyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide

diethyl-hexadecyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide (PubChem CID 139884591) has the molecular formula C26H52BrNO2 and a molecular weight of 490.61 g/mol. Its IUPAC name is diethyl-hexadecyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide.

Molecular Properties

Compound Namediethyl-hexadecyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide
PubChem CID139884591
Molecular FormulaC26H52BrNO2
Molecular Weight490.61 g/mol
Exact Mass489.32
IUPAC Namediethyl-hexadecyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide
SMILESC=C(C)C(=O)OCC[N+](CC)(CC)CCCCCCCCCCCCCCCC.[Br-]
InChIInChI=1S/C26H52NO2.BrH/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(7-2,8-3)23-24-29-26(28)25(4)5;/h4,6-24H2,1-3,5H3;1H/q+1;/p-1
InChIKeySWVPJECSKMIENW-UHFFFAOYSA-M
XLogP4.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 54.45
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-[2-(2-methylprop-2-enoyloxy)ethyl]-dioctylazanium
CID 172690680
hexadecyl-methyl-bis[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide
CID 141375181
dodecyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 15616472
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;tridecane
CID 87383190
(4-dodecylphenyl)methyl-diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 3023415
octatetracontyl 2-methylprop-2-enoate
CID 141233444
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 164995054
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 161498189
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
2-dodecanoyloxyethyl-diethyl-tetradecylazanium chloride
CID 14625534
butyl-ethyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 172780069
dodecyl-diethyl-(2-prop-2-enoyloxyethyl)azanium
CID 157324966

Frequently Asked Questions

What is the IUPAC name of diethyl-hexadecyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide?
The IUPAC name of diethyl-hexadecyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide (CID 139884591) is diethyl-hexadecyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide.
What is the SMILES notation for diethyl-hexadecyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide?
The canonical SMILES for diethyl-hexadecyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide is C=C(C)C(=O)OCC[N+](CC)(CC)CCCCCCCCCCCCCCCC.[Br-].
What is the InChIKey of diethyl-hexadecyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide?
The InChIKey is SWVPJECSKMIENW-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H52NO2.BrH/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(7-2,8-3)23-24-29-26(28)25(4)5;/h4,6-24H2,1-3,5H3;1H/q+1;/p-1.
What are the key properties of diethyl-hexadecyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide?
diethyl-hexadecyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide has a molecular weight of 490.61 g/mol, XLogP of 4.45, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-hexadecyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide is sourced from PubChem (CID 139884591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).