2-(4-chlorobutanoyloxy)ethyl-trimethylazanium

C9H19ClNO2+ — CID 90374821

IUPAC2-(4-chlorobutanoyloxy)ethyl-trimethylazanium
SMILESC[N+](C)(C)CCOC(=O)CCCCl
InChIInChI=1S/C9H19ClNO2/c1-11(2,3)7-8-13-9(12)5-4-6-10/h4-8H2,1-3H3/q+1
InChIKeyTUTNIIWHHVQQQI-UHFFFAOYSA-N
MW208.71 g/mol
LogP1.25
Rot. Bonds6

About 2-(4-chlorobutanoyloxy)ethyl-trimethylazanium

2-(4-chlorobutanoyloxy)ethyl-trimethylazanium (PubChem CID 90374821) has the molecular formula C9H19ClNO2+ and a molecular weight of 208.71 g/mol. Its IUPAC name is 2-(4-chlorobutanoyloxy)ethyl-trimethylazanium.

Molecular Properties

Compound Name2-(4-chlorobutanoyloxy)ethyl-trimethylazanium
PubChem CID90374821
Molecular FormulaC9H19ClNO2+
Molecular Weight208.71 g/mol
Exact Mass208.11
IUPAC Name2-(4-chlorobutanoyloxy)ethyl-trimethylazanium
SMILESC[N+](C)(C)CCOC(=O)CCCCl
InChIInChI=1S/C9H19ClNO2/c1-11(2,3)7-8-13-9(12)5-4-6-10/h4-8H2,1-3H3/q+1
InChIKeyTUTNIIWHHVQQQI-UHFFFAOYSA-N
XLogP1.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.71
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

trimethyl-[2-[8-oxo-8-[2-(trimethylazaniumyl)ethoxy]octanoyl]oxyethyl]azanium;hydrochloride
CID 133112697
trimethyl(2-octadecanoyloxyethyl)azanium;hydroiodide
CID 133108690
11-oxo-11-[2-(trimethylazaniumyl)ethoxy]undecanoate
CID 154704683
trimethyl-[2-(3-sulfanylpropanoyloxy)ethyl]azanium
CID 168758094
bis(4-chlorobutyl) hexanedioate
CID 21195037
2-[4-amino-7-oxo-7-[2-(trimethylazaniumyl)ethoxy]heptanoyl]oxyethyl-trimethylazanium
CID 89422124
3-dodecanoyloxypropyl(trimethyl)azanium
CID 11111693
bis(4-chlorobutyl) butanedioate
CID 87755662
3-chloropropyl tridecanoate
CID 162712802
pentyl 5-chloropentanoate
CID 522389
2-(2-hexadecanoyloxyethoxy)ethyl-trimethylazanium
CID 3670521
(6-dodecoxy-6-oxohexyl)-trimethylazanium iodide
CID 156812733

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobutanoyloxy)ethyl-trimethylazanium?
The IUPAC name of 2-(4-chlorobutanoyloxy)ethyl-trimethylazanium (CID 90374821) is 2-(4-chlorobutanoyloxy)ethyl-trimethylazanium.
What is the SMILES notation for 2-(4-chlorobutanoyloxy)ethyl-trimethylazanium?
The canonical SMILES for 2-(4-chlorobutanoyloxy)ethyl-trimethylazanium is C[N+](C)(C)CCOC(=O)CCCCl.
What is the InChIKey of 2-(4-chlorobutanoyloxy)ethyl-trimethylazanium?
The InChIKey is TUTNIIWHHVQQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19ClNO2/c1-11(2,3)7-8-13-9(12)5-4-6-10/h4-8H2,1-3H3/q+1.
What are the key properties of 2-(4-chlorobutanoyloxy)ethyl-trimethylazanium?
2-(4-chlorobutanoyloxy)ethyl-trimethylazanium has a molecular weight of 208.71 g/mol, XLogP of 1.25, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobutanoyloxy)ethyl-trimethylazanium is sourced from PubChem (CID 90374821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).