[(1E)-buta-1,3-dienyl]azanium

C4H8N+ — CID 102151090

IUPAC[(1E)-buta-1,3-dienyl]azanium
SMILESC=C/C=C/[NH3+]
InChIInChI=1S/C4H7N/c1-2-3-4-5/h2-4H,1,5H2/p+1/b4-3+
InChIKeyBUNYBPVXEKRSGY-ONEGZZNKSA-O
MW70.12 g/mol
LogP-0.07
Rot. Bonds1

About [(1E)-buta-1,3-dienyl]azanium

[(1E)-buta-1,3-dienyl]azanium (PubChem CID 102151090) has the molecular formula C4H8N+ and a molecular weight of 70.12 g/mol. Its IUPAC name is [(1E)-buta-1,3-dienyl]azanium.

Molecular Properties

Compound Name[(1E)-buta-1,3-dienyl]azanium
PubChem CID102151090
Molecular FormulaC4H8N+
Molecular Weight70.12 g/mol
Exact Mass70.07
IUPAC Name[(1E)-buta-1,3-dienyl]azanium
SMILESC=C/C=C/[NH3+]
InChIInChI=1S/C4H7N/c1-2-3-4-5/h2-4H,1,5H2/p+1/b4-3+
InChIKeyBUNYBPVXEKRSGY-ONEGZZNKSA-O
XLogP-0.07
TPSA27.64 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50070.12
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1E)-buta-1,3-dienyl]azanium?
The IUPAC name of [(1E)-buta-1,3-dienyl]azanium (CID 102151090) is [(1E)-buta-1,3-dienyl]azanium.
What is the SMILES notation for [(1E)-buta-1,3-dienyl]azanium?
The canonical SMILES for [(1E)-buta-1,3-dienyl]azanium is C=C/C=C/[NH3+].
What is the InChIKey of [(1E)-buta-1,3-dienyl]azanium?
The InChIKey is BUNYBPVXEKRSGY-ONEGZZNKSA-O. The full InChI is InChI=1S/C4H7N/c1-2-3-4-5/h2-4H,1,5H2/p+1/b4-3+.
What are the key properties of [(1E)-buta-1,3-dienyl]azanium?
[(1E)-buta-1,3-dienyl]azanium has a molecular weight of 70.12 g/mol, XLogP of -0.07, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E)-buta-1,3-dienyl]azanium is sourced from PubChem (CID 102151090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).