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

C23H46BrNO2 — CID 134305002

IUPAChexadecyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide
SMILESC=C(C)C(=O)OCC[NH+](C)CCCCCCCCCCCCCCCC.[Br-]
InChIInChI=1S/C23H45NO2.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(4)20-21-26-23(25)22(2)3;/h2,5-21H2,1,3-4H3;1H
InChIKeyGKDSLLIBBRULEB-UHFFFAOYSA-N
MW448.53 g/mol
LogP2.11
Rot. Bonds19

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

hexadecyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide (PubChem CID 134305002) has the molecular formula C23H46BrNO2 and a molecular weight of 448.53 g/mol. Its IUPAC name is hexadecyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide.

Molecular Properties

Compound Namehexadecyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide
PubChem CID134305002
Molecular FormulaC23H46BrNO2
Molecular Weight448.53 g/mol
Exact Mass447.27
IUPAC Namehexadecyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide
SMILESC=C(C)C(=O)OCC[NH+](C)CCCCCCCCCCCCCCCC.[Br-]
InChIInChI=1S/C23H45NO2.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(4)20-21-26-23(25)22(2)3;/h2,5-21H2,1,3-4H3;1H
InChIKeyGKDSLLIBBRULEB-UHFFFAOYSA-N
XLogP2.11
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 52.11
H-Bond Donors ≤ 51
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'}

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Related Compounds

2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;tridecane
CID 87383190
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
methane;tridecyl 2-methylprop-2-enoate
CID 174863529
methane;nonyl 2-methylprop-2-enoate
CID 174847930
butyl 2-methylprop-2-enoate;hexyl 2-methylprop-2-enoate
CID 19882000
dodecyl 2-methylprop-2-enoate;propyl 2-methylprop-2-enoate
CID 87150170
12-octoxydodecyl 2-methylprop-2-enoate
CID 139797904
dodecyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 18508448
5-pentoxypentyl 2-methylprop-2-enoate
CID 139797922

Frequently Asked Questions

What is the IUPAC name of hexadecyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide?
The IUPAC name of hexadecyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide (CID 134305002) is hexadecyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide.
What is the SMILES notation for hexadecyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide?
The canonical SMILES for hexadecyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide is C=C(C)C(=O)OCC[NH+](C)CCCCCCCCCCCCCCCC.[Br-].
What is the InChIKey of hexadecyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide?
The InChIKey is GKDSLLIBBRULEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45NO2.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(4)20-21-26-23(25)22(2)3;/h2,5-21H2,1,3-4H3;1H.
What are the key properties of hexadecyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide?
hexadecyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide has a molecular weight of 448.53 g/mol, XLogP of 2.11, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide is sourced from PubChem (CID 134305002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).