2-butyloxirane;diiminoazanium;2-(oxiran-2-ylmethoxymethyl)oxirane

C12H24N3O4+ — CID 175336775

IUPAC2-butyloxirane;diiminoazanium;2-(oxiran-2-ylmethoxymethyl)oxirane
SMILESC(OCC1CO1)C1CO1.CCCCC1CO1.N=[N+]=N
InChIInChI=1S/C6H10O3.C6H12O.H2N3/c1(5-3-8-5)7-2-6-4-9-6;1-2-3-4-6-5-7-6;1-3-2/h5-6H,1-4H2;6H,2-5H2,1H3;1-2H/q;;+1
InChIKeyCEQWCNRAECMJDX-UHFFFAOYSA-N
MW274.34 g/mol
LogP1.49
Rot. Bonds7

About 2-butyloxirane;diiminoazanium;2-(oxiran-2-ylmethoxymethyl)oxirane

2-butyloxirane;diiminoazanium;2-(oxiran-2-ylmethoxymethyl)oxirane (PubChem CID 175336775) has the molecular formula C12H24N3O4+ and a molecular weight of 274.34 g/mol. Its IUPAC name is 2-butyloxirane;diiminoazanium;2-(oxiran-2-ylmethoxymethyl)oxirane.

Molecular Properties

Compound Name2-butyloxirane;diiminoazanium;2-(oxiran-2-ylmethoxymethyl)oxirane
PubChem CID175336775
Molecular FormulaC12H24N3O4+
Molecular Weight274.34 g/mol
Exact Mass274.18
IUPAC Name2-butyloxirane;diiminoazanium;2-(oxiran-2-ylmethoxymethyl)oxirane
SMILESC(OCC1CO1)C1CO1.CCCCC1CO1.N=[N+]=N
InChIInChI=1S/C6H10O3.C6H12O.H2N3/c1(5-3-8-5)7-2-6-4-9-6;1-2-3-4-6-5-7-6;1-3-2/h5-6H,1-4H2;6H,2-5H2,1H3;1-2H/q;;+1
InChIKeyCEQWCNRAECMJDX-UHFFFAOYSA-N
XLogP1.49
TPSA108.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butyloxirane;diiminoazanium;2-(oxiran-2-ylmethoxymethyl)oxirane?
The IUPAC name of 2-butyloxirane;diiminoazanium;2-(oxiran-2-ylmethoxymethyl)oxirane (CID 175336775) is 2-butyloxirane;diiminoazanium;2-(oxiran-2-ylmethoxymethyl)oxirane.
What is the SMILES notation for 2-butyloxirane;diiminoazanium;2-(oxiran-2-ylmethoxymethyl)oxirane?
The canonical SMILES for 2-butyloxirane;diiminoazanium;2-(oxiran-2-ylmethoxymethyl)oxirane is C(OCC1CO1)C1CO1.CCCCC1CO1.N=[N+]=N.
What is the InChIKey of 2-butyloxirane;diiminoazanium;2-(oxiran-2-ylmethoxymethyl)oxirane?
The InChIKey is CEQWCNRAECMJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3.C6H12O.H2N3/c1(5-3-8-5)7-2-6-4-9-6;1-2-3-4-6-5-7-6;1-3-2/h5-6H,1-4H2;6H,2-5H2,1H3;1-2H/q;;+1.
What are the key properties of 2-butyloxirane;diiminoazanium;2-(oxiran-2-ylmethoxymethyl)oxirane?
2-butyloxirane;diiminoazanium;2-(oxiran-2-ylmethoxymethyl)oxirane has a molecular weight of 274.34 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyloxirane;diiminoazanium;2-(oxiran-2-ylmethoxymethyl)oxirane is sourced from PubChem (CID 175336775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).