trihexyl(4-hydroxybutyl)azanium iodide

C22H48INO — CID 139954035

IUPACtrihexyl(4-hydroxybutyl)azanium iodide
SMILESCCCCCC[N+](CCCCO)(CCCCCC)CCCCCC.[I-]
InChIInChI=1S/C22H48NO.HI/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;1H/q+1;/p-1
InChIKeyZORBYOJBXFYARP-UHFFFAOYSA-M
MW469.54 g/mol
LogP3.32
Rot. Bonds19

About trihexyl(4-hydroxybutyl)azanium iodide

trihexyl(4-hydroxybutyl)azanium iodide (PubChem CID 139954035) has the molecular formula C22H48INO and a molecular weight of 469.54 g/mol. Its IUPAC name is trihexyl(4-hydroxybutyl)azanium iodide.

Molecular Properties

Compound Nametrihexyl(4-hydroxybutyl)azanium iodide
PubChem CID139954035
Molecular FormulaC22H48INO
Molecular Weight469.54 g/mol
Exact Mass469.28
IUPAC Nametrihexyl(4-hydroxybutyl)azanium iodide
SMILESCCCCCC[N+](CCCCO)(CCCCCC)CCCCCC.[I-]
InChIInChI=1S/C22H48NO.HI/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;1H/q+1;/p-1
InChIKeyZORBYOJBXFYARP-UHFFFAOYSA-M
XLogP3.32
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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
tris(4-hydroxybutyl)-octylazanium
CID 175345336
tributyl(10-hydroxydecyl)azanium
CID 86017062
trihexyl(2-hydroxyethyl)azanium iodide
CID 89439534
hexyl-(2-hydroxyethyl)-dipentylazanium iodide
CID 139955217
butyl-hexyl-(3-hydroxypropyl)-pentylazanium chloride
CID 139954430
dodecyl-bis(2-hydroxyethyl)-octylazanium
CID 23220556
CID 87750430
CID 87750430
trioctyl(tetradecyl)azanium iodide
CID 87778484
di(nonyl)-dipentylazanium iodide
CID 87777668
diheptyl-di(tetradecyl)azanium iodide
CID 87778887

Frequently Asked Questions

What is the IUPAC name of trihexyl(4-hydroxybutyl)azanium iodide?
The IUPAC name of trihexyl(4-hydroxybutyl)azanium iodide (CID 139954035) is trihexyl(4-hydroxybutyl)azanium iodide.
What is the SMILES notation for trihexyl(4-hydroxybutyl)azanium iodide?
The canonical SMILES for trihexyl(4-hydroxybutyl)azanium iodide is CCCCCC[N+](CCCCO)(CCCCCC)CCCCCC.[I-].
What is the InChIKey of trihexyl(4-hydroxybutyl)azanium iodide?
The InChIKey is ZORBYOJBXFYARP-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H48NO.HI/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;1H/q+1;/p-1.
What are the key properties of trihexyl(4-hydroxybutyl)azanium iodide?
trihexyl(4-hydroxybutyl)azanium iodide has a molecular weight of 469.54 g/mol, XLogP of 3.32, 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 iodide is sourced from PubChem (CID 139954035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).