2-hydroxyethyl-[(4-methoxyphenyl)methyl]-methyl-tridecylazanium chloride

C24H44ClNO2 — CID 139604133

IUPAC2-hydroxyethyl-[(4-methoxyphenyl)methyl]-methyl-tridecylazanium chloride
SMILESCCCCCCCCCCCCC[N+](C)(CCO)Cc1ccc(OC)cc1.[Cl-]
InChIInChI=1S/C24H44NO2.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-19-25(2,20-21-26)22-23-15-17-24(27-3)18-16-23;/h15-18,26H,4-14,19-22H2,1-3H3;1H/q+1;/p-1
InChIKeyYFXIIZVDDYORGD-UHFFFAOYSA-M
MW414.07 g/mol
LogP2.95
Rot. Bonds17

About 2-hydroxyethyl-[(4-methoxyphenyl)methyl]-methyl-tridecylazanium chloride

2-hydroxyethyl-[(4-methoxyphenyl)methyl]-methyl-tridecylazanium chloride (PubChem CID 139604133) has the molecular formula C24H44ClNO2 and a molecular weight of 414.07 g/mol. Its IUPAC name is 2-hydroxyethyl-[(4-methoxyphenyl)methyl]-methyl-tridecylazanium chloride.

Molecular Properties

Compound Name2-hydroxyethyl-[(4-methoxyphenyl)methyl]-methyl-tridecylazanium chloride
PubChem CID139604133
Molecular FormulaC24H44ClNO2
Molecular Weight414.07 g/mol
Exact Mass413.31
IUPAC Name2-hydroxyethyl-[(4-methoxyphenyl)methyl]-methyl-tridecylazanium chloride
SMILESCCCCCCCCCCCCC[N+](C)(CCO)Cc1ccc(OC)cc1.[Cl-]
InChIInChI=1S/C24H44NO2.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-19-25(2,20-21-26)22-23-15-17-24(27-3)18-16-23;/h15-18,26H,4-14,19-22H2,1-3H3;1H/q+1;/p-1
InChIKeyYFXIIZVDDYORGD-UHFFFAOYSA-M
XLogP2.95
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.07
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

benzyl-(2-hydroxyethyl)-methyl-tetradecylazanium
CID 14068053
hexyl-[[4-[4-[(hexyl-methyl-octylazaniumyl)methyl]phenyl]phenyl]methyl]-methyl-octylazanium
CID 139990602
decyl-(2-hydroxyethyl)-[[4-methoxy-3-[(E)-2-nitroprop-1-enyl]phenyl]methyl]-methylazanium chloride
CID 20839432
dodecyl-[[4-[4-[(dodecyl-ethyl-methylazaniumyl)methyl]phenyl]phenyl]methyl]-ethyl-methylazanium dichloride
CID 139996107
hexyl-(2-hydroxyethyl)-methyl-pentylazanium
CID 139954665
benzyl-methyl-octadecyl-propylazanium
CID 158066807
bis(2-hydroxyethyl)-methyl-octadecylazanium hydroxide
CID 139772674
2-hydroxyethyl-methyl-dioctadecylazanium bromide
CID 14068061
benzyl-(4,4-dimethoxybutyl)-dodecyl-methylazanium chloride
CID 139647824
benzyl-dodecyl-ethyl-methylazanium chloride
CID 22311759
ethyl-hexyl-(2-hydroxyethyl)-methylazanium
CID 150177845
bis(decyl-(2-hydroxyethyl)-dimethylazanium);dichloride;hydrobromide
CID 172747329

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl-[(4-methoxyphenyl)methyl]-methyl-tridecylazanium chloride?
The IUPAC name of 2-hydroxyethyl-[(4-methoxyphenyl)methyl]-methyl-tridecylazanium chloride (CID 139604133) is 2-hydroxyethyl-[(4-methoxyphenyl)methyl]-methyl-tridecylazanium chloride.
What is the SMILES notation for 2-hydroxyethyl-[(4-methoxyphenyl)methyl]-methyl-tridecylazanium chloride?
The canonical SMILES for 2-hydroxyethyl-[(4-methoxyphenyl)methyl]-methyl-tridecylazanium chloride is CCCCCCCCCCCCC[N+](C)(CCO)Cc1ccc(OC)cc1.[Cl-].
What is the InChIKey of 2-hydroxyethyl-[(4-methoxyphenyl)methyl]-methyl-tridecylazanium chloride?
The InChIKey is YFXIIZVDDYORGD-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H44NO2.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-19-25(2,20-21-26)22-23-15-17-24(27-3)18-16-23;/h15-18,26H,4-14,19-22H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-hydroxyethyl-[(4-methoxyphenyl)methyl]-methyl-tridecylazanium chloride?
2-hydroxyethyl-[(4-methoxyphenyl)methyl]-methyl-tridecylazanium chloride has a molecular weight of 414.07 g/mol, XLogP of 2.95, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-[(4-methoxyphenyl)methyl]-methyl-tridecylazanium chloride is sourced from PubChem (CID 139604133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).