hexadecyl(trimethyl)azanium;2,2,3-trifluoro-3-(trifluoromethyl)oxirane;bromide

C22H42BrF6NO — CID 175179340

IUPAChexadecyl(trimethyl)azanium;2,2,3-trifluoro-3-(trifluoromethyl)oxirane;bromide
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C.FC(F)(F)C1(F)OC1(F)F.[Br-]
InChIInChI=1S/C19H42N.C3F6O.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;4-1(2(5,6)7)3(8,9)10-1;/h5-19H2,1-4H3;;1H/q+1;;/p-1
InChIKeyAKKOIIOIZHJNTF-UHFFFAOYSA-M
MW530.48 g/mol
LogP5.02
Rot. Bonds15

About hexadecyl(trimethyl)azanium;2,2,3-trifluoro-3-(trifluoromethyl)oxirane;bromide

hexadecyl(trimethyl)azanium;2,2,3-trifluoro-3-(trifluoromethyl)oxirane;bromide (PubChem CID 175179340) has the molecular formula C22H42BrF6NO and a molecular weight of 530.48 g/mol. Its IUPAC name is hexadecyl(trimethyl)azanium;2,2,3-trifluoro-3-(trifluoromethyl)oxirane;bromide.

Molecular Properties

Compound Namehexadecyl(trimethyl)azanium;2,2,3-trifluoro-3-(trifluoromethyl)oxirane;bromide
PubChem CID175179340
Molecular FormulaC22H42BrF6NO
Molecular Weight530.48 g/mol
Exact Mass529.24
IUPAC Namehexadecyl(trimethyl)azanium;2,2,3-trifluoro-3-(trifluoromethyl)oxirane;bromide
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C.FC(F)(F)C1(F)OC1(F)F.[Br-]
InChIInChI=1S/C19H42N.C3F6O.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;4-1(2(5,6)7)3(8,9)10-1;/h5-19H2,1-4H3;;1H/q+1;;/p-1
InChIKeyAKKOIIOIZHJNTF-UHFFFAOYSA-M
XLogP5.02
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.48
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze hexadecyl(trimethyl)azanium;2,2,3-trifluoro-3-(trifluoromethyl)oxirane;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

trimethyl(pentacontyl)azanium bromide
CID 118223247
azane;trimethyl(octyl)azanium;bromide
CID 175301747
phosphanium;dodecyl(trimethyl)azanium;dibromide
CID 158330672
dodecyl(trimethyl)azanium;bromide;dihydrobromide
CID 173358301
bis(trimethyl(octadecyl)azanium);bromide;chloride
CID 155665439
trimethyl(tetradecyl)azanium
CID 14251
trimethyl(pentatriacontyl)azanium
CID 118223294
trimethyl(nonatetracontyl)azanium
CID 118223275
hexadecyl(trimethyl)azanium;methanol;bromide
CID 160928079
azane;trimethyl(tetradecyl)azanium;bromide;hydrochloride
CID 174902264
bis(trimethyl(octadecyl)azanium) dichloride
CID 139683023
butyl(trimethyl)azanium;trimethyl(octyl)azanium
CID 87103767

Frequently Asked Questions

What is the IUPAC name of hexadecyl(trimethyl)azanium;2,2,3-trifluoro-3-(trifluoromethyl)oxirane;bromide?
The IUPAC name of hexadecyl(trimethyl)azanium;2,2,3-trifluoro-3-(trifluoromethyl)oxirane;bromide (CID 175179340) is hexadecyl(trimethyl)azanium;2,2,3-trifluoro-3-(trifluoromethyl)oxirane;bromide.
What is the SMILES notation for hexadecyl(trimethyl)azanium;2,2,3-trifluoro-3-(trifluoromethyl)oxirane;bromide?
The canonical SMILES for hexadecyl(trimethyl)azanium;2,2,3-trifluoro-3-(trifluoromethyl)oxirane;bromide is CCCCCCCCCCCCCCCC[N+](C)(C)C.FC(F)(F)C1(F)OC1(F)F.[Br-].
What is the InChIKey of hexadecyl(trimethyl)azanium;2,2,3-trifluoro-3-(trifluoromethyl)oxirane;bromide?
The InChIKey is AKKOIIOIZHJNTF-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H42N.C3F6O.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;4-1(2(5,6)7)3(8,9)10-1;/h5-19H2,1-4H3;;1H/q+1;;/p-1.
What are the key properties of hexadecyl(trimethyl)azanium;2,2,3-trifluoro-3-(trifluoromethyl)oxirane;bromide?
hexadecyl(trimethyl)azanium;2,2,3-trifluoro-3-(trifluoromethyl)oxirane;bromide has a molecular weight of 530.48 g/mol, XLogP of 5.02, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl(trimethyl)azanium;2,2,3-trifluoro-3-(trifluoromethyl)oxirane;bromide is sourced from PubChem (CID 175179340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).