3-hydroxypropyl-methyl-di(nonyl)azanium chloride

C22H48ClNO — CID 139956736

IUPAC3-hydroxypropyl-methyl-di(nonyl)azanium chloride
SMILESCCCCCCCCC[N+](C)(CCCO)CCCCCCCCC.[Cl-]
InChIInChI=1S/C22H48NO.ClH/c1-4-6-8-10-12-14-16-19-23(3,21-18-22-24)20-17-15-13-11-9-7-5-2;/h24H,4-22H2,1-3H3;1H/q+1;/p-1
InChIKeyWJTMLQBKIUOKFB-UHFFFAOYSA-M
MW378.09 g/mol
LogP3.32
Rot. Bonds19

About 3-hydroxypropyl-methyl-di(nonyl)azanium chloride

3-hydroxypropyl-methyl-di(nonyl)azanium chloride (PubChem CID 139956736) has the molecular formula C22H48ClNO and a molecular weight of 378.09 g/mol. Its IUPAC name is 3-hydroxypropyl-methyl-di(nonyl)azanium chloride.

Molecular Properties

Compound Name3-hydroxypropyl-methyl-di(nonyl)azanium chloride
PubChem CID139956736
Molecular FormulaC22H48ClNO
Molecular Weight378.09 g/mol
Exact Mass377.34
IUPAC Name3-hydroxypropyl-methyl-di(nonyl)azanium chloride
SMILESCCCCCCCCC[N+](C)(CCCO)CCCCCCCCC.[Cl-]
InChIInChI=1S/C22H48NO.ClH/c1-4-6-8-10-12-14-16-19-23(3,21-18-22-24)20-17-15-13-11-9-7-5-2;/h24H,4-22H2,1-3H3;1H/q+1;/p-1
InChIKeyWJTMLQBKIUOKFB-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 ≤ 500378.09
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-hydroxypropyl-methyl-dioctylazanium iodide
CID 139954338
4-hydroxybutyl-methyl-octyl-pentylazanium chloride
CID 139955755
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
heptyl-hexyl-(4-hydroxybutyl)-methylazanium iodide
CID 139954163
hexyl-(2-hydroxyethyl)-methyl-pentylazanium
CID 139954665
dibutyl-(3-hydroxypropyl)-methylazanium
CID 58053101
bis(2-hydroxyethyl)-methyl-octadecylazanium hydroxide
CID 139772674
2-hydroxyethyl-methyl-dioctadecylazanium bromide
CID 14068061
methyl(trioctyl)azanium;chloride;hydrochloride
CID 172818491

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl-methyl-di(nonyl)azanium chloride?
The IUPAC name of 3-hydroxypropyl-methyl-di(nonyl)azanium chloride (CID 139956736) is 3-hydroxypropyl-methyl-di(nonyl)azanium chloride.
What is the SMILES notation for 3-hydroxypropyl-methyl-di(nonyl)azanium chloride?
The canonical SMILES for 3-hydroxypropyl-methyl-di(nonyl)azanium chloride is CCCCCCCCC[N+](C)(CCCO)CCCCCCCCC.[Cl-].
What is the InChIKey of 3-hydroxypropyl-methyl-di(nonyl)azanium chloride?
The InChIKey is WJTMLQBKIUOKFB-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H48NO.ClH/c1-4-6-8-10-12-14-16-19-23(3,21-18-22-24)20-17-15-13-11-9-7-5-2;/h24H,4-22H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 3-hydroxypropyl-methyl-di(nonyl)azanium chloride?
3-hydroxypropyl-methyl-di(nonyl)azanium chloride has a molecular weight of 378.09 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 3-hydroxypropyl-methyl-di(nonyl)azanium chloride is sourced from PubChem (CID 139956736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).