trimethyl-[2-(2-methylprop-2-enoxy)ethyl]azanium chloride

C9H20ClNO — CID 87097449

IUPACtrimethyl-[2-(2-methylprop-2-enoxy)ethyl]azanium chloride
SMILESC=C(C)COCC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C9H20NO.ClH/c1-9(2)8-11-7-6-10(3,4)5;/h1,6-8H2,2-5H3;1H/q+1;/p-1
InChIKeyAGTOWJBAYADLSG-UHFFFAOYSA-M
MW193.72 g/mol
LogP-1.71
Rot. Bonds5

About trimethyl-[2-(2-methylprop-2-enoxy)ethyl]azanium chloride

trimethyl-[2-(2-methylprop-2-enoxy)ethyl]azanium chloride (PubChem CID 87097449) has the molecular formula C9H20ClNO and a molecular weight of 193.72 g/mol. Its IUPAC name is trimethyl-[2-(2-methylprop-2-enoxy)ethyl]azanium chloride.

Molecular Properties

Compound Nametrimethyl-[2-(2-methylprop-2-enoxy)ethyl]azanium chloride
PubChem CID87097449
Molecular FormulaC9H20ClNO
Molecular Weight193.72 g/mol
Exact Mass193.12
IUPAC Nametrimethyl-[2-(2-methylprop-2-enoxy)ethyl]azanium chloride
SMILESC=C(C)COCC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C9H20NO.ClH/c1-9(2)8-11-7-6-10(3,4)5;/h1,6-8H2,2-5H3;1H/q+1;/p-1
InChIKeyAGTOWJBAYADLSG-UHFFFAOYSA-M
XLogP-1.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.72
LogP ≤ 5-1.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-(2-methylprop-2-enoxy)ethyl]azanium chloride?
The IUPAC name of trimethyl-[2-(2-methylprop-2-enoxy)ethyl]azanium chloride (CID 87097449) is trimethyl-[2-(2-methylprop-2-enoxy)ethyl]azanium chloride.
What is the SMILES notation for trimethyl-[2-(2-methylprop-2-enoxy)ethyl]azanium chloride?
The canonical SMILES for trimethyl-[2-(2-methylprop-2-enoxy)ethyl]azanium chloride is C=C(C)COCC[N+](C)(C)C.[Cl-].
What is the InChIKey of trimethyl-[2-(2-methylprop-2-enoxy)ethyl]azanium chloride?
The InChIKey is AGTOWJBAYADLSG-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H20NO.ClH/c1-9(2)8-11-7-6-10(3,4)5;/h1,6-8H2,2-5H3;1H/q+1;/p-1.
What are the key properties of trimethyl-[2-(2-methylprop-2-enoxy)ethyl]azanium chloride?
trimethyl-[2-(2-methylprop-2-enoxy)ethyl]azanium chloride has a molecular weight of 193.72 g/mol, XLogP of -1.71, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-(2-methylprop-2-enoxy)ethyl]azanium chloride is sourced from PubChem (CID 87097449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).