3,3,5-trimethyl-1,3-oxazolidin-3-ium bromide

C6H14BrNO — CID 14859591

IUPAC3,3,5-trimethyl-1,3-oxazolidin-3-ium bromide
SMILESCC1C[N+](C)(C)CO1.[Br-]
InChIInChI=1S/C6H14NO.BrH/c1-6-4-7(2,3)5-8-6;/h6H,4-5H2,1-3H3;1H/q+1;/p-1
InChIKeyPYECDIAKBSRXKX-UHFFFAOYSA-M
MW196.09 g/mol
LogP-2.56
Rot. Bonds

About 3,3,5-trimethyl-1,3-oxazolidin-3-ium bromide

3,3,5-trimethyl-1,3-oxazolidin-3-ium bromide (PubChem CID 14859591) has the molecular formula C6H14BrNO and a molecular weight of 196.09 g/mol. Its IUPAC name is 3,3,5-trimethyl-1,3-oxazolidin-3-ium bromide.

Molecular Properties

Compound Name3,3,5-trimethyl-1,3-oxazolidin-3-ium bromide
PubChem CID14859591
Molecular FormulaC6H14BrNO
Molecular Weight196.09 g/mol
Exact Mass195.03
IUPAC Name3,3,5-trimethyl-1,3-oxazolidin-3-ium bromide
SMILESCC1C[N+](C)(C)CO1.[Br-]
InChIInChI=1S/C6H14NO.BrH/c1-6-4-7(2,3)5-8-6;/h6H,4-5H2,1-3H3;1H/q+1;/p-1
InChIKeyPYECDIAKBSRXKX-UHFFFAOYSA-M
XLogP-2.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.09
LogP ≤ 5-2.56
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 3,3,5-trimethyl-1,3-oxazolidin-3-ium bromide?
The IUPAC name of 3,3,5-trimethyl-1,3-oxazolidin-3-ium bromide (CID 14859591) is 3,3,5-trimethyl-1,3-oxazolidin-3-ium bromide.
What is the SMILES notation for 3,3,5-trimethyl-1,3-oxazolidin-3-ium bromide?
The canonical SMILES for 3,3,5-trimethyl-1,3-oxazolidin-3-ium bromide is CC1C[N+](C)(C)CO1.[Br-].
What is the InChIKey of 3,3,5-trimethyl-1,3-oxazolidin-3-ium bromide?
The InChIKey is PYECDIAKBSRXKX-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H14NO.BrH/c1-6-4-7(2,3)5-8-6;/h6H,4-5H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 3,3,5-trimethyl-1,3-oxazolidin-3-ium bromide?
3,3,5-trimethyl-1,3-oxazolidin-3-ium bromide has a molecular weight of 196.09 g/mol, XLogP of -2.56, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5-trimethyl-1,3-oxazolidin-3-ium bromide is sourced from PubChem (CID 14859591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).