2-hexadecan-3-yloxyethyl(trimethyl)azanium chloride

C21H46ClNO — CID 87446837

IUPAC2-hexadecan-3-yloxyethyl(trimethyl)azanium chloride
SMILESCCCCCCCCCCCCCC(CC)OCC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C21H46NO.ClH/c1-6-8-9-10-11-12-13-14-15-16-17-18-21(7-2)23-20-19-22(3,4)5;/h21H,6-20H2,1-5H3;1H/q+1;/p-1
InChIKeyISIGPDOUJUDJOJ-UHFFFAOYSA-M
MW364.06 g/mol
LogP3.19
Rot. Bonds17

About 2-hexadecan-3-yloxyethyl(trimethyl)azanium chloride

2-hexadecan-3-yloxyethyl(trimethyl)azanium chloride (PubChem CID 87446837) has the molecular formula C21H46ClNO and a molecular weight of 364.06 g/mol. Its IUPAC name is 2-hexadecan-3-yloxyethyl(trimethyl)azanium chloride.

Molecular Properties

Compound Name2-hexadecan-3-yloxyethyl(trimethyl)azanium chloride
PubChem CID87446837
Molecular FormulaC21H46ClNO
Molecular Weight364.06 g/mol
Exact Mass363.33
IUPAC Name2-hexadecan-3-yloxyethyl(trimethyl)azanium chloride
SMILESCCCCCCCCCCCCCC(CC)OCC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C21H46NO.ClH/c1-6-8-9-10-11-12-13-14-15-16-17-18-21(7-2)23-20-19-22(3,4)5;/h21H,6-20H2,1-5H3;1H/q+1;/p-1
InChIKeyISIGPDOUJUDJOJ-UHFFFAOYSA-M
XLogP3.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.06
LogP ≤ 53.19
H-Bond Donors ≤ 50
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

3,7-didodecoxydodecane
CID 123502949
9,10-didecoxydecyl(trimethyl)azanium chloride
CID 22463699
2-dodecoxytetradecyl(trimethyl)azanium
CID 175487629
tridecan-3-yl 2-(trimethylazaniumyl)ethyl phosphate
CID 46191184
3-propoxyheptane
CID 91289422
6-octoxyundecane
CID 20520524
10-decoxyicosane
CID 150196888
1-(4-octoxyhexoxy)nonane
CID 173430678
2-[2-[2-(2-decan-3-yloxyethoxy)ethoxy]ethoxy]ethanol
CID 176652980
3-icosan-3-yloxyicosane
CID 22595200
3-pentadecan-3-yloxypentadecane
CID 57200588
2-[2-(1-hydroxydecan-2-yloxy)ethoxy]decan-1-ol
CID 10022312

Frequently Asked Questions

What is the IUPAC name of 2-hexadecan-3-yloxyethyl(trimethyl)azanium chloride?
The IUPAC name of 2-hexadecan-3-yloxyethyl(trimethyl)azanium chloride (CID 87446837) is 2-hexadecan-3-yloxyethyl(trimethyl)azanium chloride.
What is the SMILES notation for 2-hexadecan-3-yloxyethyl(trimethyl)azanium chloride?
The canonical SMILES for 2-hexadecan-3-yloxyethyl(trimethyl)azanium chloride is CCCCCCCCCCCCCC(CC)OCC[N+](C)(C)C.[Cl-].
What is the InChIKey of 2-hexadecan-3-yloxyethyl(trimethyl)azanium chloride?
The InChIKey is ISIGPDOUJUDJOJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H46NO.ClH/c1-6-8-9-10-11-12-13-14-15-16-17-18-21(7-2)23-20-19-22(3,4)5;/h21H,6-20H2,1-5H3;1H/q+1;/p-1.
What are the key properties of 2-hexadecan-3-yloxyethyl(trimethyl)azanium chloride?
2-hexadecan-3-yloxyethyl(trimethyl)azanium chloride has a molecular weight of 364.06 g/mol, XLogP of 3.19, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexadecan-3-yloxyethyl(trimethyl)azanium chloride is sourced from PubChem (CID 87446837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).