triethyl-[12-(2-methylprop-2-enoyloxy)dodecyl]phosphanium bromide

C22H44BrO2P — CID 121293506

IUPACtriethyl-[12-(2-methylprop-2-enoyloxy)dodecyl]phosphanium bromide
SMILESC=C(C)C(=O)OCCCCCCCCCCCC[P+](CC)(CC)CC.[Br-]
InChIInChI=1S/C22H44O2P.BrH/c1-6-25(7-2,8-3)20-18-16-14-12-10-9-11-13-15-17-19-24-22(23)21(4)5;/h4,6-20H2,1-3,5H3;1H/q+1;/p-1
InChIKeyJQGCYAFYFVLXAJ-UHFFFAOYSA-M
MW451.47 g/mol
LogP4.09
Rot. Bonds17

About triethyl-[12-(2-methylprop-2-enoyloxy)dodecyl]phosphanium bromide

triethyl-[12-(2-methylprop-2-enoyloxy)dodecyl]phosphanium bromide (PubChem CID 121293506) has the molecular formula C22H44BrO2P and a molecular weight of 451.47 g/mol. Its IUPAC name is triethyl-[12-(2-methylprop-2-enoyloxy)dodecyl]phosphanium bromide.

Molecular Properties

Compound Nametriethyl-[12-(2-methylprop-2-enoyloxy)dodecyl]phosphanium bromide
PubChem CID121293506
Molecular FormulaC22H44BrO2P
Molecular Weight451.47 g/mol
Exact Mass450.23
IUPAC Nametriethyl-[12-(2-methylprop-2-enoyloxy)dodecyl]phosphanium bromide
SMILESC=C(C)C(=O)OCCCCCCCCCCCC[P+](CC)(CC)CC.[Br-]
InChIInChI=1S/C22H44O2P.BrH/c1-6-25(7-2,8-3)20-18-16-14-12-10-9-11-13-15-17-19-24-22(23)21(4)5;/h4,6-20H2,1-3,5H3;1H/q+1;/p-1
InChIKeyJQGCYAFYFVLXAJ-UHFFFAOYSA-M
XLogP4.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 54.09
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': 'phosphor', 'substructure': 'N/A'}

Analyze triethyl-[12-(2-methylprop-2-enoyloxy)dodecyl]phosphanium bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[7-ethyl-10-(2-methylprop-2-enoyloxy)decyl] 2-methylprop-2-enoate
CID 155725182
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
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
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
5-ethyloctadecyl 2-methylprop-2-enoate
CID 87137443
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
2-[10-(2-methylprop-2-enoyloxy)decyl]propanedioic acid
CID 14453192

Frequently Asked Questions

What is the IUPAC name of triethyl-[12-(2-methylprop-2-enoyloxy)dodecyl]phosphanium bromide?
The IUPAC name of triethyl-[12-(2-methylprop-2-enoyloxy)dodecyl]phosphanium bromide (CID 121293506) is triethyl-[12-(2-methylprop-2-enoyloxy)dodecyl]phosphanium bromide.
What is the SMILES notation for triethyl-[12-(2-methylprop-2-enoyloxy)dodecyl]phosphanium bromide?
The canonical SMILES for triethyl-[12-(2-methylprop-2-enoyloxy)dodecyl]phosphanium bromide is C=C(C)C(=O)OCCCCCCCCCCCC[P+](CC)(CC)CC.[Br-].
What is the InChIKey of triethyl-[12-(2-methylprop-2-enoyloxy)dodecyl]phosphanium bromide?
The InChIKey is JQGCYAFYFVLXAJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H44O2P.BrH/c1-6-25(7-2,8-3)20-18-16-14-12-10-9-11-13-15-17-19-24-22(23)21(4)5;/h4,6-20H2,1-3,5H3;1H/q+1;/p-1.
What are the key properties of triethyl-[12-(2-methylprop-2-enoyloxy)dodecyl]phosphanium bromide?
triethyl-[12-(2-methylprop-2-enoyloxy)dodecyl]phosphanium bromide has a molecular weight of 451.47 g/mol, XLogP of 4.09, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[12-(2-methylprop-2-enoyloxy)dodecyl]phosphanium bromide is sourced from PubChem (CID 121293506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).