tris(4-hydroxybutyl)-octylazanium

C20H44NO3+ — CID 175345336

IUPACtris(4-hydroxybutyl)-octylazanium
SMILESCCCCCCCC[N+](CCCCO)(CCCCO)CCCCO
InChIInChI=1S/C20H44NO3/c1-2-3-4-5-6-7-14-21(15-8-11-18-22,16-9-12-19-23)17-10-13-20-24/h22-24H,2-20H2,1H3/q+1
InChIKeyHLZDSNCNNLIOHQ-UHFFFAOYSA-N
MW346.58 g/mol
LogP3.48
Rot. Bonds19

About tris(4-hydroxybutyl)-octylazanium

tris(4-hydroxybutyl)-octylazanium (PubChem CID 175345336) has the molecular formula C20H44NO3+ and a molecular weight of 346.58 g/mol. Its IUPAC name is tris(4-hydroxybutyl)-octylazanium.

Molecular Properties

Compound Nametris(4-hydroxybutyl)-octylazanium
PubChem CID175345336
Molecular FormulaC20H44NO3+
Molecular Weight346.58 g/mol
Exact Mass346.33
IUPAC Nametris(4-hydroxybutyl)-octylazanium
SMILESCCCCCCCC[N+](CCCCO)(CCCCO)CCCCO
InChIInChI=1S/C20H44NO3/c1-2-3-4-5-6-7-14-21(15-8-11-18-22,16-9-12-19-23)17-10-13-20-24/h22-24H,2-20H2,1H3/q+1
InChIKeyHLZDSNCNNLIOHQ-UHFFFAOYSA-N
XLogP3.48
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.58
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tridodecyl(12-hydroxydodecyl)azanium
CID 87522779
trihexyl(4-hydroxybutyl)azanium
CID 139954036
trihexyl(4-hydroxybutyl)azanium iodide
CID 139954035
tributyl(10-hydroxydecyl)azanium
CID 86017062
butyl-hexyl-(3-hydroxypropyl)-pentylazanium chloride
CID 139954430
dodecyl-bis(2-hydroxyethyl)-octylazanium
CID 23220556
CID 87750430
CID 87750430
dodecyl-[8-[dodecyl-bis(2-hydroxyethyl)azaniumyl]octyl]-bis(2-hydroxyethyl)azanium dibromide
CID 175685284
tris(2-hydroxyethyl)-nonylazanium bromide
CID 175684736
2-hydroxyethyl(trioctyl)azanium chloride
CID 19925949
decyl-tris(2-hydroxyethyl)azanium chloride
CID 14854094
tridodecyl(2-hydroxyethyl)azanium bromide
CID 19925944

Frequently Asked Questions

What is the IUPAC name of tris(4-hydroxybutyl)-octylazanium?
The IUPAC name of tris(4-hydroxybutyl)-octylazanium (CID 175345336) is tris(4-hydroxybutyl)-octylazanium.
What is the SMILES notation for tris(4-hydroxybutyl)-octylazanium?
The canonical SMILES for tris(4-hydroxybutyl)-octylazanium is CCCCCCCC[N+](CCCCO)(CCCCO)CCCCO.
What is the InChIKey of tris(4-hydroxybutyl)-octylazanium?
The InChIKey is HLZDSNCNNLIOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H44NO3/c1-2-3-4-5-6-7-14-21(15-8-11-18-22,16-9-12-19-23)17-10-13-20-24/h22-24H,2-20H2,1H3/q+1.
What are the key properties of tris(4-hydroxybutyl)-octylazanium?
tris(4-hydroxybutyl)-octylazanium has a molecular weight of 346.58 g/mol, XLogP of 3.48, 19 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-hydroxybutyl)-octylazanium is sourced from PubChem (CID 175345336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).