dotetracontyl(2,2,2-trihydroxyethyl)azanium bromide

C44H92BrNO3 — CID 141296843

IUPACdotetracontyl(2,2,2-trihydroxyethyl)azanium bromide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC[NH2+]CC(O)(O)O.[Br-]
InChIInChI=1S/C44H91NO3.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-45-43-44(46,47)48;/h45-48H,2-43H2,1H3;1H
InChIKeyNIDBCMYPBROVOR-UHFFFAOYSA-N
MW763.13 g/mol
LogP9.81
Rot. Bonds43

About dotetracontyl(2,2,2-trihydroxyethyl)azanium bromide

dotetracontyl(2,2,2-trihydroxyethyl)azanium bromide (PubChem CID 141296843) has the molecular formula C44H92BrNO3 and a molecular weight of 763.13 g/mol. Its IUPAC name is dotetracontyl(2,2,2-trihydroxyethyl)azanium bromide.

Molecular Properties

Compound Namedotetracontyl(2,2,2-trihydroxyethyl)azanium bromide
PubChem CID141296843
Molecular FormulaC44H92BrNO3
Molecular Weight763.13 g/mol
Exact Mass761.63
IUPAC Namedotetracontyl(2,2,2-trihydroxyethyl)azanium bromide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC[NH2+]CC(O)(O)O.[Br-]
InChIInChI=1S/C44H91NO3.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-45-43-44(46,47)48;/h45-48H,2-43H2,1H3;1H
InChIKeyNIDBCMYPBROVOR-UHFFFAOYSA-N
XLogP9.81
TPSA77.30 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds43
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.13
LogP ≤ 59.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

didodecylazanium fluoride
CID 87135434
butyl(dodecyl)azanium
CID 91941247
dodecylsulfanylmethyl(2,2,2-trihydroxyethyl)azanium chloride
CID 159140565
dodecane-1,1,1-triol
CID 22412604
butyl(tetradecyl)azanium chloride
CID 20788665
azanium;dioctadecylazanium;dichloride
CID 172767895
triacontane-1,1,1-triol
CID 87376487
hexadecane-1,1,1-triol;hydrobromide
CID 174918449
ethyl(tridecyl)azanium iodide
CID 88651524
2-carboxyphenolate;[(Z)-octadec-9-enyl]-(2,2,2-trihydroxyethyl)azanium
CID 139927679
2-hydroxyethyl(nonyl)azanium iodide
CID 175684966
dioctadecylazanium tetrafluoroborate
CID 140565722

Frequently Asked Questions

What is the IUPAC name of dotetracontyl(2,2,2-trihydroxyethyl)azanium bromide?
The IUPAC name of dotetracontyl(2,2,2-trihydroxyethyl)azanium bromide (CID 141296843) is dotetracontyl(2,2,2-trihydroxyethyl)azanium bromide.
What is the SMILES notation for dotetracontyl(2,2,2-trihydroxyethyl)azanium bromide?
The canonical SMILES for dotetracontyl(2,2,2-trihydroxyethyl)azanium bromide is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC[NH2+]CC(O)(O)O.[Br-].
What is the InChIKey of dotetracontyl(2,2,2-trihydroxyethyl)azanium bromide?
The InChIKey is NIDBCMYPBROVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H91NO3.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-45-43-44(46,47)48;/h45-48H,2-43H2,1H3;1H.
What are the key properties of dotetracontyl(2,2,2-trihydroxyethyl)azanium bromide?
dotetracontyl(2,2,2-trihydroxyethyl)azanium bromide has a molecular weight of 763.13 g/mol, XLogP of 9.81, 43 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dotetracontyl(2,2,2-trihydroxyethyl)azanium bromide is sourced from PubChem (CID 141296843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).