dichloromercury;ethanol;hexadecyl(trimethyl)azanium;bromide

C21H48BrCl2HgNO — CID 173182738

IUPACdichloromercury;ethanol;hexadecyl(trimethyl)azanium;bromide
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C.CCO.Cl[Hg]Cl.[Br-]
InChIInChI=1S/C19H42N.C2H6O.BrH.2ClH.Hg/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-2-3;;;;/h5-19H2,1-4H3;3H,2H2,1H3;3*1H;/q+1;;;;;+2/p-3
InChIKeyAOIUKYAZCORVDE-UHFFFAOYSA-K
MW682.02 g/mol
LogP4.55
Rot. Bonds15

About dichloromercury;ethanol;hexadecyl(trimethyl)azanium;bromide

dichloromercury;ethanol;hexadecyl(trimethyl)azanium;bromide (PubChem CID 173182738) has the molecular formula C21H48BrCl2HgNO and a molecular weight of 682.02 g/mol. Its IUPAC name is dichloromercury;ethanol;hexadecyl(trimethyl)azanium;bromide.

Molecular Properties

Compound Namedichloromercury;ethanol;hexadecyl(trimethyl)azanium;bromide
PubChem CID173182738
Molecular FormulaC21H48BrCl2HgNO
Molecular Weight682.02 g/mol
Exact Mass681.20
IUPAC Namedichloromercury;ethanol;hexadecyl(trimethyl)azanium;bromide
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C.CCO.Cl[Hg]Cl.[Br-]
InChIInChI=1S/C19H42N.C2H6O.BrH.2ClH.Hg/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-2-3;;;;/h5-19H2,1-4H3;3H,2H2,1H3;3*1H;/q+1;;;;;+2/p-3
InChIKeyAOIUKYAZCORVDE-UHFFFAOYSA-K
XLogP4.55
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.02
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

dodecyl(trimethyl)azanium;ethanol;bromide
CID 161248907
hexadecyl(trimethyl)azanium;methanol;bromide
CID 160928079
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
CID 174258652
CID 174258652
azane;trimethyl(tetradecyl)azanium;bromide;hydrochloride
CID 174902264

Frequently Asked Questions

What is the IUPAC name of dichloromercury;ethanol;hexadecyl(trimethyl)azanium;bromide?
The IUPAC name of dichloromercury;ethanol;hexadecyl(trimethyl)azanium;bromide (CID 173182738) is dichloromercury;ethanol;hexadecyl(trimethyl)azanium;bromide.
What is the SMILES notation for dichloromercury;ethanol;hexadecyl(trimethyl)azanium;bromide?
The canonical SMILES for dichloromercury;ethanol;hexadecyl(trimethyl)azanium;bromide is CCCCCCCCCCCCCCCC[N+](C)(C)C.CCO.Cl[Hg]Cl.[Br-].
What is the InChIKey of dichloromercury;ethanol;hexadecyl(trimethyl)azanium;bromide?
The InChIKey is AOIUKYAZCORVDE-UHFFFAOYSA-K. The full InChI is InChI=1S/C19H42N.C2H6O.BrH.2ClH.Hg/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-2-3;;;;/h5-19H2,1-4H3;3H,2H2,1H3;3*1H;/q+1;;;;;+2/p-3.
What are the key properties of dichloromercury;ethanol;hexadecyl(trimethyl)azanium;bromide?
dichloromercury;ethanol;hexadecyl(trimethyl)azanium;bromide has a molecular weight of 682.02 g/mol, XLogP of 4.55, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromercury;ethanol;hexadecyl(trimethyl)azanium;bromide is sourced from PubChem (CID 173182738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).