4-hydroxybutyl-methyl-octyl-pentylazanium chloride

C18H40ClNO — CID 139955755

IUPAC4-hydroxybutyl-methyl-octyl-pentylazanium chloride
SMILESCCCCCCCC[N+](C)(CCCCC)CCCCO.[Cl-]
InChIInChI=1S/C18H40NO.ClH/c1-4-6-8-9-10-12-16-19(3,15-11-7-5-2)17-13-14-18-20;/h20H,4-18H2,1-3H3;1H/q+1;/p-1
InChIKeyVLDSBYZEBBTXLK-UHFFFAOYSA-M
MW321.98 g/mol
LogP1.76
Rot. Bonds15

About 4-hydroxybutyl-methyl-octyl-pentylazanium chloride

4-hydroxybutyl-methyl-octyl-pentylazanium chloride (PubChem CID 139955755) has the molecular formula C18H40ClNO and a molecular weight of 321.98 g/mol. Its IUPAC name is 4-hydroxybutyl-methyl-octyl-pentylazanium chloride.

Molecular Properties

Compound Name4-hydroxybutyl-methyl-octyl-pentylazanium chloride
PubChem CID139955755
Molecular FormulaC18H40ClNO
Molecular Weight321.98 g/mol
Exact Mass321.28
IUPAC Name4-hydroxybutyl-methyl-octyl-pentylazanium chloride
SMILESCCCCCCCC[N+](C)(CCCCC)CCCCO.[Cl-]
InChIInChI=1S/C18H40NO.ClH/c1-4-6-8-9-10-12-16-19(3,15-11-7-5-2)17-13-14-18-20;/h20H,4-18H2,1-3H3;1H/q+1;/p-1
InChIKeyVLDSBYZEBBTXLK-UHFFFAOYSA-M
XLogP1.76
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.98
LogP ≤ 51.76
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

4-hydroxybutyl-methyl-di(nonyl)azanium
CID 139956311
4-hydroxybutyl-methyl-dioctylazanium
CID 139954399
4-hydroxybutyl-methyl-di(undecyl)azanium iodide
CID 139956497
didecyl-(4-hydroxybutyl)-methylazanium bromide
CID 139956409
3-hydroxypropyl-methyl-di(nonyl)azanium chloride
CID 139956736
heptyl-hexyl-(4-hydroxybutyl)-methylazanium iodide
CID 139954163
3-hydroxypropyl-methyl-dioctylazanium iodide
CID 139954338
hexyl-(2-hydroxyethyl)-methyl-pentylazanium
CID 139954665
decyl-(6-hydroxyhexyl)-dimethylazanium chloride
CID 167454737
bis(2-hydroxyethyl)-methyl-octadecylazanium hydroxide
CID 139772674
2-hydroxyethyl-methyl-dioctadecylazanium bromide
CID 14068061
methyl(trioctyl)azanium;octanoic acid;octan-1-ol;chloride
CID 175102426

Frequently Asked Questions

What is the IUPAC name of 4-hydroxybutyl-methyl-octyl-pentylazanium chloride?
The IUPAC name of 4-hydroxybutyl-methyl-octyl-pentylazanium chloride (CID 139955755) is 4-hydroxybutyl-methyl-octyl-pentylazanium chloride.
What is the SMILES notation for 4-hydroxybutyl-methyl-octyl-pentylazanium chloride?
The canonical SMILES for 4-hydroxybutyl-methyl-octyl-pentylazanium chloride is CCCCCCCC[N+](C)(CCCCC)CCCCO.[Cl-].
What is the InChIKey of 4-hydroxybutyl-methyl-octyl-pentylazanium chloride?
The InChIKey is VLDSBYZEBBTXLK-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H40NO.ClH/c1-4-6-8-9-10-12-16-19(3,15-11-7-5-2)17-13-14-18-20;/h20H,4-18H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 4-hydroxybutyl-methyl-octyl-pentylazanium chloride?
4-hydroxybutyl-methyl-octyl-pentylazanium chloride has a molecular weight of 321.98 g/mol, XLogP of 1.76, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybutyl-methyl-octyl-pentylazanium chloride is sourced from PubChem (CID 139955755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).