trimethyl-[(5-methyloxolan-2-yl)methyl]azanium bromide

C9H20BrNO — CID 23273617

IUPACtrimethyl-[(5-methyloxolan-2-yl)methyl]azanium bromide
SMILESCC1CCC(C[N+](C)(C)C)O1.[Br-]
InChIInChI=1S/C9H20NO.BrH/c1-8-5-6-9(11-8)7-10(2,3)4;/h8-9H,5-7H2,1-4H3;1H/q+1;/p-1
InChIKeyPIFRYZLEMFGUCW-UHFFFAOYSA-M
MW238.17 g/mol
LogP-1.74
Rot. Bonds2

About trimethyl-[(5-methyloxolan-2-yl)methyl]azanium bromide

trimethyl-[(5-methyloxolan-2-yl)methyl]azanium bromide (PubChem CID 23273617) has the molecular formula C9H20BrNO and a molecular weight of 238.17 g/mol. Its IUPAC name is trimethyl-[(5-methyloxolan-2-yl)methyl]azanium bromide.

Molecular Properties

Compound Nametrimethyl-[(5-methyloxolan-2-yl)methyl]azanium bromide
PubChem CID23273617
Molecular FormulaC9H20BrNO
Molecular Weight238.17 g/mol
Exact Mass237.07
IUPAC Nametrimethyl-[(5-methyloxolan-2-yl)methyl]azanium bromide
SMILESCC1CCC(C[N+](C)(C)C)O1.[Br-]
InChIInChI=1S/C9H20NO.BrH/c1-8-5-6-9(11-8)7-10(2,3)4;/h8-9H,5-7H2,1-4H3;1H/q+1;/p-1
InChIKeyPIFRYZLEMFGUCW-UHFFFAOYSA-M
XLogP-1.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.17
LogP ≤ 5-1.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-[(5-methyloxolan-2-yl)methyl]azanium bromide?
The IUPAC name of trimethyl-[(5-methyloxolan-2-yl)methyl]azanium bromide (CID 23273617) is trimethyl-[(5-methyloxolan-2-yl)methyl]azanium bromide.
What is the SMILES notation for trimethyl-[(5-methyloxolan-2-yl)methyl]azanium bromide?
The canonical SMILES for trimethyl-[(5-methyloxolan-2-yl)methyl]azanium bromide is CC1CCC(C[N+](C)(C)C)O1.[Br-].
What is the InChIKey of trimethyl-[(5-methyloxolan-2-yl)methyl]azanium bromide?
The InChIKey is PIFRYZLEMFGUCW-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H20NO.BrH/c1-8-5-6-9(11-8)7-10(2,3)4;/h8-9H,5-7H2,1-4H3;1H/q+1;/p-1.
What are the key properties of trimethyl-[(5-methyloxolan-2-yl)methyl]azanium bromide?
trimethyl-[(5-methyloxolan-2-yl)methyl]azanium bromide has a molecular weight of 238.17 g/mol, XLogP of -1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[(5-methyloxolan-2-yl)methyl]azanium bromide is sourced from PubChem (CID 23273617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).