trihexyl(4-hydroxybutyl)azanium

C22H48NO+ — CID 139954036

IUPACtrihexyl(4-hydroxybutyl)azanium
SMILESCCCCCC[N+](CCCCO)(CCCCCC)CCCCCC
InChIInChI=1S/C22H48NO/c1-4-7-10-13-18-23(21-16-17-22-24,19-14-11-8-5-2)20-15-12-9-6-3/h24H,4-22H2,1-3H3/q+1
InChIKeySNYBRMFCOUFWTL-UHFFFAOYSA-N
MW342.63 g/mol
LogP6.32
Rot. Bonds19

About trihexyl(4-hydroxybutyl)azanium

trihexyl(4-hydroxybutyl)azanium (PubChem CID 139954036) has the molecular formula C22H48NO+ and a molecular weight of 342.63 g/mol. Its IUPAC name is trihexyl(4-hydroxybutyl)azanium.

Molecular Properties

Compound Nametrihexyl(4-hydroxybutyl)azanium
PubChem CID139954036
Molecular FormulaC22H48NO+
Molecular Weight342.63 g/mol
Exact Mass342.37
IUPAC Nametrihexyl(4-hydroxybutyl)azanium
SMILESCCCCCC[N+](CCCCO)(CCCCCC)CCCCCC
InChIInChI=1S/C22H48NO/c1-4-7-10-13-18-23(21-16-17-22-24,19-14-11-8-5-2)20-15-12-9-6-3/h24H,4-22H2,1-3H3/q+1
InChIKeySNYBRMFCOUFWTL-UHFFFAOYSA-N
XLogP6.32
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.63
LogP ≤ 56.32
H-Bond Donors ≤ 51
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'}

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Related Compounds

tridodecyl(12-hydroxydodecyl)azanium
CID 87522779
tris(4-hydroxybutyl)-octylazanium
CID 175345336
tributyl(10-hydroxydecyl)azanium
CID 86017062
trihexyl(4-hydroxybutyl)azanium iodide
CID 139954035
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 trihexyl(4-hydroxybutyl)azanium?
The IUPAC name of trihexyl(4-hydroxybutyl)azanium (CID 139954036) is trihexyl(4-hydroxybutyl)azanium.
What is the SMILES notation for trihexyl(4-hydroxybutyl)azanium?
The canonical SMILES for trihexyl(4-hydroxybutyl)azanium is CCCCCC[N+](CCCCO)(CCCCCC)CCCCCC.
What is the InChIKey of trihexyl(4-hydroxybutyl)azanium?
The InChIKey is SNYBRMFCOUFWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H48NO/c1-4-7-10-13-18-23(21-16-17-22-24,19-14-11-8-5-2)20-15-12-9-6-3/h24H,4-22H2,1-3H3/q+1.
What are the key properties of trihexyl(4-hydroxybutyl)azanium?
trihexyl(4-hydroxybutyl)azanium has a molecular weight of 342.63 g/mol, XLogP of 6.32, 19 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trihexyl(4-hydroxybutyl)azanium is sourced from PubChem (CID 139954036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).