4-hydroxybutyl-methyl-di(undecyl)azanium iodide

C27H58INO — CID 139956497

IUPAC4-hydroxybutyl-methyl-di(undecyl)azanium iodide
SMILESCCCCCCCCCCC[N+](C)(CCCCO)CCCCCCCCCCC.[I-]
InChIInChI=1S/C27H58NO.HI/c1-4-6-8-10-12-14-16-18-20-24-28(3,26-22-23-27-29)25-21-19-17-15-13-11-9-7-5-2;/h29H,4-27H2,1-3H3;1H/q+1;/p-1
InChIKeyMBHIIDFLFGKMEB-UHFFFAOYSA-M
MW539.67 g/mol
LogP5.27
Rot. Bonds24

About 4-hydroxybutyl-methyl-di(undecyl)azanium iodide

4-hydroxybutyl-methyl-di(undecyl)azanium iodide (PubChem CID 139956497) has the molecular formula C27H58INO and a molecular weight of 539.67 g/mol. Its IUPAC name is 4-hydroxybutyl-methyl-di(undecyl)azanium iodide.

Molecular Properties

Compound Name4-hydroxybutyl-methyl-di(undecyl)azanium iodide
PubChem CID139956497
Molecular FormulaC27H58INO
Molecular Weight539.67 g/mol
Exact Mass539.36
IUPAC Name4-hydroxybutyl-methyl-di(undecyl)azanium iodide
SMILESCCCCCCCCCCC[N+](C)(CCCCO)CCCCCCCCCCC.[I-]
InChIInChI=1S/C27H58NO.HI/c1-4-6-8-10-12-14-16-18-20-24-28(3,26-22-23-27-29)25-21-19-17-15-13-11-9-7-5-2;/h29H,4-27H2,1-3H3;1H/q+1;/p-1
InChIKeyMBHIIDFLFGKMEB-UHFFFAOYSA-M
XLogP5.27
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds24
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.67
LogP ≤ 55.27
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

heptyl-hexyl-(4-hydroxybutyl)-methylazanium iodide
CID 139954163
4-hydroxybutyl-methyl-di(nonyl)azanium
CID 139956311
4-hydroxybutyl-methyl-dioctylazanium
CID 139954399
4-hydroxybutyl-methyl-octyl-pentylazanium chloride
CID 139955755
didecyl-(4-hydroxybutyl)-methylazanium bromide
CID 139956409
3-hydroxypropyl-methyl-dioctylazanium iodide
CID 139954338
3-hydroxypropyl-methyl-di(nonyl)azanium chloride
CID 139956736
hexyl-(2-hydroxyethyl)-methyl-pentylazanium
CID 139954665
methyl-tri(nonyl)azanium iodide
CID 88652767
trihexyl(methyl)azanium iodide
CID 87252050
bis(2-hydroxyethyl)-methyl-octadecylazanium hydroxide
CID 139772674
2-hydroxyethyl-methyl-dioctadecylazanium bromide
CID 14068061

Frequently Asked Questions

What is the IUPAC name of 4-hydroxybutyl-methyl-di(undecyl)azanium iodide?
The IUPAC name of 4-hydroxybutyl-methyl-di(undecyl)azanium iodide (CID 139956497) is 4-hydroxybutyl-methyl-di(undecyl)azanium iodide.
What is the SMILES notation for 4-hydroxybutyl-methyl-di(undecyl)azanium iodide?
The canonical SMILES for 4-hydroxybutyl-methyl-di(undecyl)azanium iodide is CCCCCCCCCCC[N+](C)(CCCCO)CCCCCCCCCCC.[I-].
What is the InChIKey of 4-hydroxybutyl-methyl-di(undecyl)azanium iodide?
The InChIKey is MBHIIDFLFGKMEB-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H58NO.HI/c1-4-6-8-10-12-14-16-18-20-24-28(3,26-22-23-27-29)25-21-19-17-15-13-11-9-7-5-2;/h29H,4-27H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 4-hydroxybutyl-methyl-di(undecyl)azanium iodide?
4-hydroxybutyl-methyl-di(undecyl)azanium iodide has a molecular weight of 539.67 g/mol, XLogP of 5.27, 24 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybutyl-methyl-di(undecyl)azanium iodide is sourced from PubChem (CID 139956497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).