1,3-dioxolan-4-ylmethyl(trimethyl)azanium bromide

C7H16BrNO2 — CID 23273521

IUPAC1,3-dioxolan-4-ylmethyl(trimethyl)azanium bromide
SMILESC[N+](C)(C)CC1COCO1.[Br-]
InChIInChI=1S/C7H16NO2.BrH/c1-8(2,3)4-7-5-9-6-10-7;/h7H,4-6H2,1-3H3;1H/q+1;/p-1
InChIKeyLHBIQROYKGITOU-UHFFFAOYSA-M
MW226.11 g/mol
LogP-2.93
Rot. Bonds2

About 1,3-dioxolan-4-ylmethyl(trimethyl)azanium bromide

1,3-dioxolan-4-ylmethyl(trimethyl)azanium bromide (PubChem CID 23273521) has the molecular formula C7H16BrNO2 and a molecular weight of 226.11 g/mol. Its IUPAC name is 1,3-dioxolan-4-ylmethyl(trimethyl)azanium bromide.

Molecular Properties

Compound Name1,3-dioxolan-4-ylmethyl(trimethyl)azanium bromide
PubChem CID23273521
Molecular FormulaC7H16BrNO2
Molecular Weight226.11 g/mol
Exact Mass225.04
IUPAC Name1,3-dioxolan-4-ylmethyl(trimethyl)azanium bromide
SMILESC[N+](C)(C)CC1COCO1.[Br-]
InChIInChI=1S/C7H16NO2.BrH/c1-8(2,3)4-7-5-9-6-10-7;/h7H,4-6H2,1-3H3;1H/q+1;/p-1
InChIKeyLHBIQROYKGITOU-UHFFFAOYSA-M
XLogP-2.93
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.11
LogP ≤ 5-2.93
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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Related Compounds

trimethyl(oxiran-2-ylmethyl)azanium;hydrate
CID 174817905
4-ethyl-1,3-dioxolane;methane
CID 158064342
propan-2-ol;trimethyl(oxiran-2-ylmethyl)azanium;chloride
CID 175186062
trimethyl-[[(2R,5R)-5-methyl-1,4-dioxan-2-yl]methyl]azanium
CID 46227555
6-ethyl-1,3,5-trioxepane
CID 139790395
CID 59677627
CID 59677627
6-propyl-1,3,5-trioxepane
CID 139790394
azane;nitric acid;trimethyl(oxiran-2-ylmethyl)azanium;nitrate
CID 174675745
dimethyl-bis(oxiran-2-ylmethyl)azanium iodide
CID 88835208
trimethyl-[(5-methyloxolan-2-yl)methyl]azanium bromide
CID 23273617
1-[[(4R)-1,3-dioxolan-4-yl]methyl]cyclopropane-1-thiol
CID 163856921
tert-butyl-(1,3-dioxolan-4-ylmethoxy)-dimethylsilane
CID 152706381

Frequently Asked Questions

What is the IUPAC name of 1,3-dioxolan-4-ylmethyl(trimethyl)azanium bromide?
The IUPAC name of 1,3-dioxolan-4-ylmethyl(trimethyl)azanium bromide (CID 23273521) is 1,3-dioxolan-4-ylmethyl(trimethyl)azanium bromide.
What is the SMILES notation for 1,3-dioxolan-4-ylmethyl(trimethyl)azanium bromide?
The canonical SMILES for 1,3-dioxolan-4-ylmethyl(trimethyl)azanium bromide is C[N+](C)(C)CC1COCO1.[Br-].
What is the InChIKey of 1,3-dioxolan-4-ylmethyl(trimethyl)azanium bromide?
The InChIKey is LHBIQROYKGITOU-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H16NO2.BrH/c1-8(2,3)4-7-5-9-6-10-7;/h7H,4-6H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1,3-dioxolan-4-ylmethyl(trimethyl)azanium bromide?
1,3-dioxolan-4-ylmethyl(trimethyl)azanium bromide has a molecular weight of 226.11 g/mol, XLogP of -2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxolan-4-ylmethyl(trimethyl)azanium bromide is sourced from PubChem (CID 23273521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).