trimethyl-[[(1S,3R,5R)-1-methyl-6-oxabicyclo[3.1.0]hexan-3-yl]methyl]azanium bromide

C10H20BrNO — CID 10354714

IUPACtrimethyl-[[(1S,3R,5R)-1-methyl-6-oxabicyclo[3.1.0]hexan-3-yl]methyl]azanium bromide
SMILESC[C@]12C[C@H](C[N+](C)(C)C)C[C@H]1O2.[Br-]
InChIInChI=1S/C10H20NO.BrH/c1-10-6-8(5-9(10)12-10)7-11(2,3)4;/h8-9H,5-7H2,1-4H3;1H/q+1;/p-1/t8-,9-,10+;/m1./s1
InChIKeyHFPHRSSYDWRHQR-RIHXGJNQSA-M
MW250.18 g/mol
LogP-1.74
Rot. Bonds2

About trimethyl-[[(1S,3R,5R)-1-methyl-6-oxabicyclo[3.1.0]hexan-3-yl]methyl]azanium bromide

trimethyl-[[(1S,3R,5R)-1-methyl-6-oxabicyclo[3.1.0]hexan-3-yl]methyl]azanium bromide (PubChem CID 10354714) has the molecular formula C10H20BrNO and a molecular weight of 250.18 g/mol. Its IUPAC name is trimethyl-[[(1S,3R,5R)-1-methyl-6-oxabicyclo[3.1.0]hexan-3-yl]methyl]azanium bromide.

Molecular Properties

Compound Nametrimethyl-[[(1S,3R,5R)-1-methyl-6-oxabicyclo[3.1.0]hexan-3-yl]methyl]azanium bromide
PubChem CID10354714
Molecular FormulaC10H20BrNO
Molecular Weight250.18 g/mol
Exact Mass249.07
IUPAC Nametrimethyl-[[(1S,3R,5R)-1-methyl-6-oxabicyclo[3.1.0]hexan-3-yl]methyl]azanium bromide
SMILESC[C@]12C[C@H](C[N+](C)(C)C)C[C@H]1O2.[Br-]
InChIInChI=1S/C10H20NO.BrH/c1-10-6-8(5-9(10)12-10)7-11(2,3)4;/h8-9H,5-7H2,1-4H3;1H/q+1;/p-1/t8-,9-,10+;/m1./s1
InChIKeyHFPHRSSYDWRHQR-RIHXGJNQSA-M
XLogP-1.74
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.18
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[[(1S,3R,5R)-1-methyl-6-oxabicyclo[3.1.0]hexan-3-yl]methyl]azanium bromide?
The IUPAC name of trimethyl-[[(1S,3R,5R)-1-methyl-6-oxabicyclo[3.1.0]hexan-3-yl]methyl]azanium bromide (CID 10354714) is trimethyl-[[(1S,3R,5R)-1-methyl-6-oxabicyclo[3.1.0]hexan-3-yl]methyl]azanium bromide.
What is the SMILES notation for trimethyl-[[(1S,3R,5R)-1-methyl-6-oxabicyclo[3.1.0]hexan-3-yl]methyl]azanium bromide?
The canonical SMILES for trimethyl-[[(1S,3R,5R)-1-methyl-6-oxabicyclo[3.1.0]hexan-3-yl]methyl]azanium bromide is C[C@]12C[C@H](C[N+](C)(C)C)C[C@H]1O2.[Br-].
What is the InChIKey of trimethyl-[[(1S,3R,5R)-1-methyl-6-oxabicyclo[3.1.0]hexan-3-yl]methyl]azanium bromide?
The InChIKey is HFPHRSSYDWRHQR-RIHXGJNQSA-M. The full InChI is InChI=1S/C10H20NO.BrH/c1-10-6-8(5-9(10)12-10)7-11(2,3)4;/h8-9H,5-7H2,1-4H3;1H/q+1;/p-1/t8-,9-,10+;/m1./s1.
What are the key properties of trimethyl-[[(1S,3R,5R)-1-methyl-6-oxabicyclo[3.1.0]hexan-3-yl]methyl]azanium bromide?
trimethyl-[[(1S,3R,5R)-1-methyl-6-oxabicyclo[3.1.0]hexan-3-yl]methyl]azanium bromide has a molecular weight of 250.18 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-[[(1S,3R,5R)-1-methyl-6-oxabicyclo[3.1.0]hexan-3-yl]methyl]azanium bromide is sourced from PubChem (CID 10354714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).