trimethyl-[16-(2-methylprop-2-enoyloxy)hexadecyl]azanium

C23H46NO2+ — CID 22327734

IUPACtrimethyl-[16-(2-methylprop-2-enoyloxy)hexadecyl]azanium
SMILESC=C(C)C(=O)OCCCCCCCCCCCCCCCC[N+](C)(C)C
InChIInChI=1S/C23H46NO2/c1-22(2)23(25)26-21-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-24(3,4)5/h1,6-21H2,2-5H3/q+1
InChIKeyLMODLXNTWVPVBB-UHFFFAOYSA-N
MW368.63 g/mol
LogP6.27
Rot. Bonds18

About trimethyl-[16-(2-methylprop-2-enoyloxy)hexadecyl]azanium

trimethyl-[16-(2-methylprop-2-enoyloxy)hexadecyl]azanium (PubChem CID 22327734) has the molecular formula C23H46NO2+ and a molecular weight of 368.63 g/mol. Its IUPAC name is trimethyl-[16-(2-methylprop-2-enoyloxy)hexadecyl]azanium.

Molecular Properties

Compound Nametrimethyl-[16-(2-methylprop-2-enoyloxy)hexadecyl]azanium
PubChem CID22327734
Molecular FormulaC23H46NO2+
Molecular Weight368.63 g/mol
Exact Mass368.35
IUPAC Nametrimethyl-[16-(2-methylprop-2-enoyloxy)hexadecyl]azanium
SMILESC=C(C)C(=O)OCCCCCCCCCCCCCCCC[N+](C)(C)C
InChIInChI=1S/C23H46NO2/c1-22(2)23(25)26-21-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-24(3,4)5/h1,6-21H2,2-5H3/q+1
InChIKeyLMODLXNTWVPVBB-UHFFFAOYSA-N
XLogP6.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.63
LogP ≤ 56.27
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

azane;trimethyl-[3-(2-methylprop-2-enoyloxy)propyl]azanium;iodide;hydroiodide
CID 174627392
4-(2-methylprop-2-enoyloxy)butyl 4-(trimethylazaniumyl)butyl phosphate
CID 87219325
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
butyl 2-methylprop-2-enoate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;chloride
CID 87942393
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
2-[hydroxy-[5-(2-methylprop-2-enoyloxy)pentoxy]phosphoryl]oxyethyl-trimethylazanium
CID 19378254
2-methylprop-2-enamide;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;chloride
CID 6455489
trimethyl-[9-(2-methylprop-2-enoyloxy)-4-phosphonooxynonyl]azanium
CID 22608904
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
hexane-1,6-diol;9-(2-methylprop-2-enoyloxy)nonyl 2-methylprop-2-enoate
CID 90169594
10-(3-methylbuta-1,3-dien-2-yloxy)decyl 2-methylprop-2-enoate
CID 176866150
octatetracontyl 2-methylprop-2-enoate
CID 141233444

Frequently Asked Questions

What is the IUPAC name of trimethyl-[16-(2-methylprop-2-enoyloxy)hexadecyl]azanium?
The IUPAC name of trimethyl-[16-(2-methylprop-2-enoyloxy)hexadecyl]azanium (CID 22327734) is trimethyl-[16-(2-methylprop-2-enoyloxy)hexadecyl]azanium.
What is the SMILES notation for trimethyl-[16-(2-methylprop-2-enoyloxy)hexadecyl]azanium?
The canonical SMILES for trimethyl-[16-(2-methylprop-2-enoyloxy)hexadecyl]azanium is C=C(C)C(=O)OCCCCCCCCCCCCCCCC[N+](C)(C)C.
What is the InChIKey of trimethyl-[16-(2-methylprop-2-enoyloxy)hexadecyl]azanium?
The InChIKey is LMODLXNTWVPVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46NO2/c1-22(2)23(25)26-21-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-24(3,4)5/h1,6-21H2,2-5H3/q+1.
What are the key properties of trimethyl-[16-(2-methylprop-2-enoyloxy)hexadecyl]azanium?
trimethyl-[16-(2-methylprop-2-enoyloxy)hexadecyl]azanium has a molecular weight of 368.63 g/mol, XLogP of 6.27, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[16-(2-methylprop-2-enoyloxy)hexadecyl]azanium is sourced from PubChem (CID 22327734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).