trimethyl-(2-octoxy-2-oxoethyl)azanium chloride

C13H28ClNO2 — CID 12573178

IUPACtrimethyl-(2-octoxy-2-oxoethyl)azanium chloride
SMILESCCCCCCCCOC(=O)C[N+](C)(C)C.[Cl-]
InChIInChI=1S/C13H28NO2.ClH/c1-5-6-7-8-9-10-11-16-13(15)12-14(2,3)4;/h5-12H2,1-4H3;1H/q+1;/p-1
InChIKeyFBTKOUMVPZYZFA-UHFFFAOYSA-M
MW265.82 g/mol
LogP-0.40
Rot. Bonds9

About trimethyl-(2-octoxy-2-oxoethyl)azanium chloride

trimethyl-(2-octoxy-2-oxoethyl)azanium chloride (PubChem CID 12573178) has the molecular formula C13H28ClNO2 and a molecular weight of 265.82 g/mol. Its IUPAC name is trimethyl-(2-octoxy-2-oxoethyl)azanium chloride.

Molecular Properties

Compound Nametrimethyl-(2-octoxy-2-oxoethyl)azanium chloride
PubChem CID12573178
Molecular FormulaC13H28ClNO2
Molecular Weight265.82 g/mol
Exact Mass265.18
IUPAC Nametrimethyl-(2-octoxy-2-oxoethyl)azanium chloride
SMILESCCCCCCCCOC(=O)C[N+](C)(C)C.[Cl-]
InChIInChI=1S/C13H28NO2.ClH/c1-5-6-7-8-9-10-11-16-13(15)12-14(2,3)4;/h5-12H2,1-4H3;1H/q+1;/p-1
InChIKeyFBTKOUMVPZYZFA-UHFFFAOYSA-M
XLogP-0.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.82
LogP ≤ 5-0.40
H-Bond Donors ≤ 50
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

Ethonium
CID 30869
Ethanaminium, 2-(dodecyloxy)-N,N,N-trimethyl-2-oxo-, chloride (1:1)
CID 3036596
2-(Hexadecyloxy)-N,N,N-trimethyl-2-oxoethan-1-aminium bromide
CID 44400444
Ammonium, ethylenebis((carboxymethyl)dimethyl-, dichloride, dinonyl ester
CID 30867
Ammonium, (carboxymethyl)dimethyl(dimethylaminoethyl)-, chloride, decyl ester
CID 33289
Ammonium, (carboxymethyl)dimethyl(dimethylaminoethyl)-, chloride, hexadecyl ester
CID 33291
Ammonium, (carboxymethyl)dimethyl(dimethylaminoethyl)-, chloride, dodecyl ester
CID 34817
dodecyl-N,N-dimethylaminoacetate
CID 129378
Decyl 2-dimethylaminoacetate
CID 180016
Dodecyl N,N-dimethylalaninate
CID 3025823
Dodecyl 2-(dimethylamino)propanoate hydrochloride
CID 10314021
L-Alanine, N,N-dimethyl-, dodecyl ester
CID 21149977

Frequently Asked Questions

What is the IUPAC name of trimethyl-(2-octoxy-2-oxoethyl)azanium chloride?
The IUPAC name of trimethyl-(2-octoxy-2-oxoethyl)azanium chloride (CID 12573178) is trimethyl-(2-octoxy-2-oxoethyl)azanium chloride.
What is the SMILES notation for trimethyl-(2-octoxy-2-oxoethyl)azanium chloride?
The canonical SMILES for trimethyl-(2-octoxy-2-oxoethyl)azanium chloride is CCCCCCCCOC(=O)C[N+](C)(C)C.[Cl-].
What is the InChIKey of trimethyl-(2-octoxy-2-oxoethyl)azanium chloride?
The InChIKey is FBTKOUMVPZYZFA-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H28NO2.ClH/c1-5-6-7-8-9-10-11-16-13(15)12-14(2,3)4;/h5-12H2,1-4H3;1H/q+1;/p-1.
What are the key properties of trimethyl-(2-octoxy-2-oxoethyl)azanium chloride?
trimethyl-(2-octoxy-2-oxoethyl)azanium chloride has a molecular weight of 265.82 g/mol, XLogP of -0.40, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-(2-octoxy-2-oxoethyl)azanium chloride is sourced from PubChem (CID 12573178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).