trimethyl(oxiran-2-ylmethyl)azanium;hydrate

C6H16NO2+ — CID 174817905

IUPACtrimethyl(oxiran-2-ylmethyl)azanium;hydrate
SMILESC[N+](C)(C)CC1CO1.O
InChIInChI=1S/C6H14NO.H2O/c1-7(2,3)4-6-5-8-6;/h6H,4-5H2,1-3H3;1H2/q+1;
InChIKeyVNOHQNIDTOMUFX-UHFFFAOYSA-N
MW134.20 g/mol
LogP-0.73
Rot. Bonds2

About trimethyl(oxiran-2-ylmethyl)azanium;hydrate

trimethyl(oxiran-2-ylmethyl)azanium;hydrate (PubChem CID 174817905) has the molecular formula C6H16NO2+ and a molecular weight of 134.20 g/mol. Its IUPAC name is trimethyl(oxiran-2-ylmethyl)azanium;hydrate.

Molecular Properties

Compound Nametrimethyl(oxiran-2-ylmethyl)azanium;hydrate
PubChem CID174817905
Molecular FormulaC6H16NO2+
Molecular Weight134.20 g/mol
Exact Mass134.12
IUPAC Nametrimethyl(oxiran-2-ylmethyl)azanium;hydrate
SMILESC[N+](C)(C)CC1CO1.O
InChIInChI=1S/C6H14NO.H2O/c1-7(2,3)4-6-5-8-6;/h6H,4-5H2,1-3H3;1H2/q+1;
InChIKeyVNOHQNIDTOMUFX-UHFFFAOYSA-N
XLogP-0.73
TPSA44.03 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.20
LogP ≤ 5-0.73
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(oxiran-2-ylmethyl)azanium;hydrate?
The IUPAC name of trimethyl(oxiran-2-ylmethyl)azanium;hydrate (CID 174817905) is trimethyl(oxiran-2-ylmethyl)azanium;hydrate.
What is the SMILES notation for trimethyl(oxiran-2-ylmethyl)azanium;hydrate?
The canonical SMILES for trimethyl(oxiran-2-ylmethyl)azanium;hydrate is C[N+](C)(C)CC1CO1.O.
What is the InChIKey of trimethyl(oxiran-2-ylmethyl)azanium;hydrate?
The InChIKey is VNOHQNIDTOMUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14NO.H2O/c1-7(2,3)4-6-5-8-6;/h6H,4-5H2,1-3H3;1H2/q+1;.
What are the key properties of trimethyl(oxiran-2-ylmethyl)azanium;hydrate?
trimethyl(oxiran-2-ylmethyl)azanium;hydrate has a molecular weight of 134.20 g/mol, XLogP of -0.73, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl(oxiran-2-ylmethyl)azanium;hydrate is sourced from PubChem (CID 174817905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).