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

C9H20BrNO — CID 87097382

IUPACtrimethyl-[2-(2-methylprop-2-enoxy)ethyl]azanium bromide
SMILESC=C(C)COCC[N+](C)(C)C.[Br-]
InChIInChI=1S/C9H20NO.BrH/c1-9(2)8-11-7-6-10(3,4)5;/h1,6-8H2,2-5H3;1H/q+1;/p-1
InChIKeySXYKKFSIHKKGKB-UHFFFAOYSA-M
MW238.17 g/mol
LogP-1.71
Rot. Bonds5

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

trimethyl-[2-(2-methylprop-2-enoxy)ethyl]azanium bromide (PubChem CID 87097382) has the molecular formula C9H20BrNO and a molecular weight of 238.17 g/mol. Its IUPAC name is trimethyl-[2-(2-methylprop-2-enoxy)ethyl]azanium bromide.

Molecular Properties

Compound Nametrimethyl-[2-(2-methylprop-2-enoxy)ethyl]azanium bromide
PubChem CID87097382
Molecular FormulaC9H20BrNO
Molecular Weight238.17 g/mol
Exact Mass237.07
IUPAC Nametrimethyl-[2-(2-methylprop-2-enoxy)ethyl]azanium bromide
SMILESC=C(C)COCC[N+](C)(C)C.[Br-]
InChIInChI=1S/C9H20NO.BrH/c1-9(2)8-11-7-6-10(3,4)5;/h1,6-8H2,2-5H3;1H/q+1;/p-1
InChIKeySXYKKFSIHKKGKB-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 ≤ 500238.17
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 bromide?
The IUPAC name of trimethyl-[2-(2-methylprop-2-enoxy)ethyl]azanium bromide (CID 87097382) is trimethyl-[2-(2-methylprop-2-enoxy)ethyl]azanium bromide.
What is the SMILES notation for trimethyl-[2-(2-methylprop-2-enoxy)ethyl]azanium bromide?
The canonical SMILES for trimethyl-[2-(2-methylprop-2-enoxy)ethyl]azanium bromide is C=C(C)COCC[N+](C)(C)C.[Br-].
What is the InChIKey of trimethyl-[2-(2-methylprop-2-enoxy)ethyl]azanium bromide?
The InChIKey is SXYKKFSIHKKGKB-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H20NO.BrH/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 bromide?
trimethyl-[2-(2-methylprop-2-enoxy)ethyl]azanium bromide has a molecular weight of 238.17 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 bromide is sourced from PubChem (CID 87097382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).