(1-ethyl-2H-azirin-1-ium-2-yl)azanium

C4H10N2+2 — CID 163936534

IUPAC(1-ethyl-2H-azirin-1-ium-2-yl)azanium
SMILESCC[N+]1=CC1[NH3+]
InChIInChI=1S/C4H9N2/c1-2-6-3-4(6)5/h3-4H,2,5H2,1H3/q+1/p+1
InChIKeyRNHUEOHSWOZWSQ-UHFFFAOYSA-O
MW86.14 g/mol
LogP-1.33
Rot. Bonds1

About (1-ethyl-2H-azirin-1-ium-2-yl)azanium

(1-ethyl-2H-azirin-1-ium-2-yl)azanium (PubChem CID 163936534) has the molecular formula C4H10N2+2 and a molecular weight of 86.14 g/mol. Its IUPAC name is (1-ethyl-2H-azirin-1-ium-2-yl)azanium.

Molecular Properties

Compound Name(1-ethyl-2H-azirin-1-ium-2-yl)azanium
PubChem CID163936534
Molecular FormulaC4H10N2+2
Molecular Weight86.14 g/mol
Exact Mass86.08
IUPAC Name(1-ethyl-2H-azirin-1-ium-2-yl)azanium
SMILESCC[N+]1=CC1[NH3+]
InChIInChI=1S/C4H9N2/c1-2-6-3-4(6)5/h3-4H,2,5H2,1H3/q+1/p+1
InChIKeyRNHUEOHSWOZWSQ-UHFFFAOYSA-O
XLogP-1.33
TPSA30.65 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50086.14
LogP ≤ 5-1.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-ethyl-2H-azirin-1-ium-2-yl)azanium?
The IUPAC name of (1-ethyl-2H-azirin-1-ium-2-yl)azanium (CID 163936534) is (1-ethyl-2H-azirin-1-ium-2-yl)azanium.
What is the SMILES notation for (1-ethyl-2H-azirin-1-ium-2-yl)azanium?
The canonical SMILES for (1-ethyl-2H-azirin-1-ium-2-yl)azanium is CC[N+]1=CC1[NH3+].
What is the InChIKey of (1-ethyl-2H-azirin-1-ium-2-yl)azanium?
The InChIKey is RNHUEOHSWOZWSQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H9N2/c1-2-6-3-4(6)5/h3-4H,2,5H2,1H3/q+1/p+1.
What are the key properties of (1-ethyl-2H-azirin-1-ium-2-yl)azanium?
(1-ethyl-2H-azirin-1-ium-2-yl)azanium has a molecular weight of 86.14 g/mol, XLogP of -1.33, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-2H-azirin-1-ium-2-yl)azanium is sourced from PubChem (CID 163936534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).