trimethyl-[2-[8-oxo-8-[2-(trimethylazaniumyl)ethoxy]octanoyl]oxyethyl]azanium;hydrochloride

C18H39ClN2O4+2 — CID 133112697

IUPACtrimethyl-[2-[8-oxo-8-[2-(trimethylazaniumyl)ethoxy]octanoyl]oxyethyl]azanium;hydrochloride
SMILESC[N+](C)(C)CCOC(=O)CCCCCCC(=O)OCC[N+](C)(C)C.Cl
InChIInChI=1S/C18H38N2O4.ClH/c1-19(2,3)13-15-23-17(21)11-9-7-8-10-12-18(22)24-16-14-20(4,5)6;/h7-16H2,1-6H3;1H/q+2;
InChIKeyBXIZRNUZGTYGNA-UHFFFAOYSA-N
MW382.97 g/mol
LogP2.25
Rot. Bonds13

About trimethyl-[2-[8-oxo-8-[2-(trimethylazaniumyl)ethoxy]octanoyl]oxyethyl]azanium;hydrochloride

trimethyl-[2-[8-oxo-8-[2-(trimethylazaniumyl)ethoxy]octanoyl]oxyethyl]azanium;hydrochloride (PubChem CID 133112697) has the molecular formula C18H39ClN2O4+2 and a molecular weight of 382.97 g/mol. Its IUPAC name is trimethyl-[2-[8-oxo-8-[2-(trimethylazaniumyl)ethoxy]octanoyl]oxyethyl]azanium;hydrochloride.

Molecular Properties

Compound Nametrimethyl-[2-[8-oxo-8-[2-(trimethylazaniumyl)ethoxy]octanoyl]oxyethyl]azanium;hydrochloride
PubChem CID133112697
Molecular FormulaC18H39ClN2O4+2
Molecular Weight382.97 g/mol
Exact Mass382.26
IUPAC Nametrimethyl-[2-[8-oxo-8-[2-(trimethylazaniumyl)ethoxy]octanoyl]oxyethyl]azanium;hydrochloride
SMILESC[N+](C)(C)CCOC(=O)CCCCCCC(=O)OCC[N+](C)(C)C.Cl
InChIInChI=1S/C18H38N2O4.ClH/c1-19(2,3)13-15-23-17(21)11-9-7-8-10-12-18(22)24-16-14-20(4,5)6;/h7-16H2,1-6H3;1H/q+2;
InChIKeyBXIZRNUZGTYGNA-UHFFFAOYSA-N
XLogP2.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.97
LogP ≤ 52.25
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

trimethyl(2-octadecanoyloxyethyl)azanium;hydroiodide
CID 133108690
11-oxo-11-[2-(trimethylazaniumyl)ethoxy]undecanoate
CID 154704683
2-(4-chlorobutanoyloxy)ethyl-trimethylazanium
CID 90374821
3-dodecanoyloxypropyl(trimethyl)azanium
CID 11111693
methyl-tris(2-octanoyloxyethyl)azanium
CID 57212063
(6-dodecoxy-6-oxohexyl)-trimethylazanium iodide
CID 156812733
2-(2-hexadecanoyloxyethoxy)ethyl-trimethylazanium
CID 3670521
(6-ethoxy-6-oxohexyl)-trimethylazanium
CID 134828177
trimethyl-[2-(3-sulfanylpropanoyloxy)ethyl]azanium
CID 168758094
hydroxymethyl-methyl-bis(2-octadecanoyloxyethyl)azanium
CID 161361398
hexadecyl-[2-[9-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-9-oxononanoyl]oxyethyl]-dimethylazanium
CID 11766379
2-[7-[2-[dimethyl(octyl)azaniumyl]ethoxy]-7-oxoheptanoyl]oxyethyl-dimethyl-octylazanium
CID 10259092

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[8-oxo-8-[2-(trimethylazaniumyl)ethoxy]octanoyl]oxyethyl]azanium;hydrochloride?
The IUPAC name of trimethyl-[2-[8-oxo-8-[2-(trimethylazaniumyl)ethoxy]octanoyl]oxyethyl]azanium;hydrochloride (CID 133112697) is trimethyl-[2-[8-oxo-8-[2-(trimethylazaniumyl)ethoxy]octanoyl]oxyethyl]azanium;hydrochloride.
What is the SMILES notation for trimethyl-[2-[8-oxo-8-[2-(trimethylazaniumyl)ethoxy]octanoyl]oxyethyl]azanium;hydrochloride?
The canonical SMILES for trimethyl-[2-[8-oxo-8-[2-(trimethylazaniumyl)ethoxy]octanoyl]oxyethyl]azanium;hydrochloride is C[N+](C)(C)CCOC(=O)CCCCCCC(=O)OCC[N+](C)(C)C.Cl.
What is the InChIKey of trimethyl-[2-[8-oxo-8-[2-(trimethylazaniumyl)ethoxy]octanoyl]oxyethyl]azanium;hydrochloride?
The InChIKey is BXIZRNUZGTYGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N2O4.ClH/c1-19(2,3)13-15-23-17(21)11-9-7-8-10-12-18(22)24-16-14-20(4,5)6;/h7-16H2,1-6H3;1H/q+2;.
What are the key properties of trimethyl-[2-[8-oxo-8-[2-(trimethylazaniumyl)ethoxy]octanoyl]oxyethyl]azanium;hydrochloride?
trimethyl-[2-[8-oxo-8-[2-(trimethylazaniumyl)ethoxy]octanoyl]oxyethyl]azanium;hydrochloride has a molecular weight of 382.97 g/mol, XLogP of 2.25, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[8-oxo-8-[2-(trimethylazaniumyl)ethoxy]octanoyl]oxyethyl]azanium;hydrochloride is sourced from PubChem (CID 133112697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).