trimethyl-[2-(2-methylpropanoyloxy)ethyl]azanium chloride

C9H20ClNO2 — CID 139213202

IUPACtrimethyl-[2-(2-methylpropanoyloxy)ethyl]azanium chloride
SMILESCC(C)C(=O)OCC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C9H20NO2.ClH/c1-8(2)9(11)12-7-6-10(3,4)5;/h8H,6-7H2,1-5H3;1H/q+1;/p-1
InChIKeyDSALUQYZPOXRET-UHFFFAOYSA-M
MW209.72 g/mol
LogP-2.10
Rot. Bonds4

About trimethyl-[2-(2-methylpropanoyloxy)ethyl]azanium chloride

trimethyl-[2-(2-methylpropanoyloxy)ethyl]azanium chloride (PubChem CID 139213202) has the molecular formula C9H20ClNO2 and a molecular weight of 209.72 g/mol. Its IUPAC name is trimethyl-[2-(2-methylpropanoyloxy)ethyl]azanium chloride.

Molecular Properties

Compound Nametrimethyl-[2-(2-methylpropanoyloxy)ethyl]azanium chloride
PubChem CID139213202
Molecular FormulaC9H20ClNO2
Molecular Weight209.72 g/mol
Exact Mass209.12
IUPAC Nametrimethyl-[2-(2-methylpropanoyloxy)ethyl]azanium chloride
SMILESCC(C)C(=O)OCC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C9H20NO2.ClH/c1-8(2)9(11)12-7-6-10(3,4)5;/h8H,6-7H2,1-5H3;1H/q+1;/p-1
InChIKeyDSALUQYZPOXRET-UHFFFAOYSA-M
XLogP-2.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.72
LogP ≤ 5-2.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-(2-methylpropanoyloxy)ethyl]azanium chloride?
The IUPAC name of trimethyl-[2-(2-methylpropanoyloxy)ethyl]azanium chloride (CID 139213202) is trimethyl-[2-(2-methylpropanoyloxy)ethyl]azanium chloride.
What is the SMILES notation for trimethyl-[2-(2-methylpropanoyloxy)ethyl]azanium chloride?
The canonical SMILES for trimethyl-[2-(2-methylpropanoyloxy)ethyl]azanium chloride is CC(C)C(=O)OCC[N+](C)(C)C.[Cl-].
What is the InChIKey of trimethyl-[2-(2-methylpropanoyloxy)ethyl]azanium chloride?
The InChIKey is DSALUQYZPOXRET-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H20NO2.ClH/c1-8(2)9(11)12-7-6-10(3,4)5;/h8H,6-7H2,1-5H3;1H/q+1;/p-1.
What are the key properties of trimethyl-[2-(2-methylpropanoyloxy)ethyl]azanium chloride?
trimethyl-[2-(2-methylpropanoyloxy)ethyl]azanium chloride has a molecular weight of 209.72 g/mol, XLogP of -2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-(2-methylpropanoyloxy)ethyl]azanium chloride is sourced from PubChem (CID 139213202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).