2-dodecoxyethyl-bis(2-hydroxyethyl)-methylazanium

C19H42NO3+ — CID 139716436

IUPAC2-dodecoxyethyl-bis(2-hydroxyethyl)-methylazanium
SMILESCCCCCCCCCCCCOCC[N+](C)(CCO)CCO
InChIInChI=1S/C19H42NO3/c1-3-4-5-6-7-8-9-10-11-12-18-23-19-15-20(2,13-16-21)14-17-22/h21-22H,3-19H2,1-2H3/q+1
InChIKeyOEGUBLMXHCYVKI-UHFFFAOYSA-N
MW332.55 g/mol
LogP3.36
Rot. Bonds18

About 2-dodecoxyethyl-bis(2-hydroxyethyl)-methylazanium

2-dodecoxyethyl-bis(2-hydroxyethyl)-methylazanium (PubChem CID 139716436) has the molecular formula C19H42NO3+ and a molecular weight of 332.55 g/mol. Its IUPAC name is 2-dodecoxyethyl-bis(2-hydroxyethyl)-methylazanium.

Molecular Properties

Compound Name2-dodecoxyethyl-bis(2-hydroxyethyl)-methylazanium
PubChem CID139716436
Molecular FormulaC19H42NO3+
Molecular Weight332.55 g/mol
Exact Mass332.32
IUPAC Name2-dodecoxyethyl-bis(2-hydroxyethyl)-methylazanium
SMILESCCCCCCCCCCCCOCC[N+](C)(CCO)CCO
InChIInChI=1S/C19H42NO3/c1-3-4-5-6-7-8-9-10-11-12-18-23-19-15-20(2,13-16-21)14-17-22/h21-22H,3-19H2,1-2H3/q+1
InChIKeyOEGUBLMXHCYVKI-UHFFFAOYSA-N
XLogP3.36
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.55
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

bis(2-hydroxyethyl)-bis(2-tetradecoxyethyl)azanium
CID 101163800
bis(2-dodecoxyethyl)-bis(2-hydroxyethyl)azanium
CID 101163799
didecyl-(2-hexoxyethyl)-methylazanium fluoride
CID 19839298
hexoxymethyl-(2-hydroxyethyl)-dimethylazanium chloride
CID 11299429
3-aminopropyl-methyl-bis(2-tetradecoxyethyl)azanium
CID 15521500
hexyl-(2-hydroxyethyl)-methyl-pentylazanium
CID 139954665
ethane-1,2-diol;1-pentoxyheptane
CID 175114778
2-hydroxyethyl-methyl-bis(3-oxo-3-tetradecoxypropyl)azanium
CID 102127020
bis(2-hydroxyethyl)-methyl-octadecylazanium hydroxide
CID 139772674
2-hydroxyethyl-methyl-dioctadecylazanium bromide
CID 14068061
5-octoxypentan-1-ol
CID 22407981
2-dodecoxyethanol
CID 24750

Frequently Asked Questions

What is the IUPAC name of 2-dodecoxyethyl-bis(2-hydroxyethyl)-methylazanium?
The IUPAC name of 2-dodecoxyethyl-bis(2-hydroxyethyl)-methylazanium (CID 139716436) is 2-dodecoxyethyl-bis(2-hydroxyethyl)-methylazanium.
What is the SMILES notation for 2-dodecoxyethyl-bis(2-hydroxyethyl)-methylazanium?
The canonical SMILES for 2-dodecoxyethyl-bis(2-hydroxyethyl)-methylazanium is CCCCCCCCCCCCOCC[N+](C)(CCO)CCO.
What is the InChIKey of 2-dodecoxyethyl-bis(2-hydroxyethyl)-methylazanium?
The InChIKey is OEGUBLMXHCYVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H42NO3/c1-3-4-5-6-7-8-9-10-11-12-18-23-19-15-20(2,13-16-21)14-17-22/h21-22H,3-19H2,1-2H3/q+1.
What are the key properties of 2-dodecoxyethyl-bis(2-hydroxyethyl)-methylazanium?
2-dodecoxyethyl-bis(2-hydroxyethyl)-methylazanium has a molecular weight of 332.55 g/mol, XLogP of 3.36, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecoxyethyl-bis(2-hydroxyethyl)-methylazanium is sourced from PubChem (CID 139716436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).