trimethyl-[2-[2-[3-(3-octadecan-2-yloxybutoxy)propoxy]ethoxy]ethyl]azanium chloride

C32H68ClNO4 — CID 88644934

IUPACtrimethyl-[2-[2-[3-(3-octadecan-2-yloxybutoxy)propoxy]ethoxy]ethyl]azanium chloride
SMILESCCCCCCCCCCCCCCCCC(C)OC(C)CCOCCCOCCOCC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C32H68NO4.ClH/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31(2)37-32(3)23-27-34-25-21-26-35-29-30-36-28-24-33(4,5)6;/h31-32H,7-30H2,1-6H3;1H/q+1;/p-1
InChIKeyRGUKTMBEFOVWEF-UHFFFAOYSA-M
MW566.35 g/mol
LogP5.19
Rot. Bonds30

About trimethyl-[2-[2-[3-(3-octadecan-2-yloxybutoxy)propoxy]ethoxy]ethyl]azanium chloride

trimethyl-[2-[2-[3-(3-octadecan-2-yloxybutoxy)propoxy]ethoxy]ethyl]azanium chloride (PubChem CID 88644934) has the molecular formula C32H68ClNO4 and a molecular weight of 566.35 g/mol. Its IUPAC name is trimethyl-[2-[2-[3-(3-octadecan-2-yloxybutoxy)propoxy]ethoxy]ethyl]azanium chloride.

Molecular Properties

Compound Nametrimethyl-[2-[2-[3-(3-octadecan-2-yloxybutoxy)propoxy]ethoxy]ethyl]azanium chloride
PubChem CID88644934
Molecular FormulaC32H68ClNO4
Molecular Weight566.35 g/mol
Exact Mass565.48
IUPAC Nametrimethyl-[2-[2-[3-(3-octadecan-2-yloxybutoxy)propoxy]ethoxy]ethyl]azanium chloride
SMILESCCCCCCCCCCCCCCCCC(C)OC(C)CCOCCCOCCOCC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C32H68NO4.ClH/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31(2)37-32(3)23-27-34-25-21-26-35-29-30-36-28-24-33(4,5)6;/h31-32H,7-30H2,1-6H3;1H/q+1;/p-1
InChIKeyRGUKTMBEFOVWEF-UHFFFAOYSA-M
XLogP5.19
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.35
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-[2-[3-(2-hydroxyoctadecan-3-yloxy)propoxy]ethoxy]ethyl-trimethylazanium chloride
CID 19856232
trimethyl(2-octoxyethyl)azanium bromide
CID 158985306
2-[2-(1-hexadecoxy-2-hydroxypropan-2-yl)oxyethoxy]ethyl-trimethylazanium
CID 88645401
phosphorous acid;trimethyl(2-octadecoxyethyl)azanium
CID 174575298
trimethyl(propyl)azanium;trimethyl(tetradecan-2-yloxy)azanium;dichloride
CID 141319254
trimethyl(octadecan-2-yloxy)azanium;trimethyl(propyl)azanium;dichloride
CID 141319246
2-hexadecan-3-yloxyethyl(trimethyl)azanium chloride
CID 87446837
1-butoxy-3-propan-2-yloxybutane
CID 173255179
prop-1-ene;trimethyl(2-pentoxyethyl)azanium;chloride
CID 174834513
2-octan-2-yloxyoctane;propane-1,2-diol
CID 174594083
1-(3-dodecoxybutoxy)dodecane
CID 173358855
1-[2-(3-methylbutoxy)ethoxy]tetradecane
CID 59344673

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[2-[3-(3-octadecan-2-yloxybutoxy)propoxy]ethoxy]ethyl]azanium chloride?
The IUPAC name of trimethyl-[2-[2-[3-(3-octadecan-2-yloxybutoxy)propoxy]ethoxy]ethyl]azanium chloride (CID 88644934) is trimethyl-[2-[2-[3-(3-octadecan-2-yloxybutoxy)propoxy]ethoxy]ethyl]azanium chloride.
What is the SMILES notation for trimethyl-[2-[2-[3-(3-octadecan-2-yloxybutoxy)propoxy]ethoxy]ethyl]azanium chloride?
The canonical SMILES for trimethyl-[2-[2-[3-(3-octadecan-2-yloxybutoxy)propoxy]ethoxy]ethyl]azanium chloride is CCCCCCCCCCCCCCCCC(C)OC(C)CCOCCCOCCOCC[N+](C)(C)C.[Cl-].
What is the InChIKey of trimethyl-[2-[2-[3-(3-octadecan-2-yloxybutoxy)propoxy]ethoxy]ethyl]azanium chloride?
The InChIKey is RGUKTMBEFOVWEF-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H68NO4.ClH/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31(2)37-32(3)23-27-34-25-21-26-35-29-30-36-28-24-33(4,5)6;/h31-32H,7-30H2,1-6H3;1H/q+1;/p-1.
What are the key properties of trimethyl-[2-[2-[3-(3-octadecan-2-yloxybutoxy)propoxy]ethoxy]ethyl]azanium chloride?
trimethyl-[2-[2-[3-(3-octadecan-2-yloxybutoxy)propoxy]ethoxy]ethyl]azanium chloride has a molecular weight of 566.35 g/mol, XLogP of 5.19, 30 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[2-[3-(3-octadecan-2-yloxybutoxy)propoxy]ethoxy]ethyl]azanium chloride is sourced from PubChem (CID 88644934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).