but-3-enylidene(methylidene)azanium

C5H8N+ — CID 123662480

IUPACbut-3-enylidene(methylidene)azanium
SMILESC=CCC=[N+]=C
InChIInChI=1S/C5H8N/c1-3-4-5-6-2/h3,5H,1-2,4H2/q+1
InChIKeyROAQIWFJVXKJFK-UHFFFAOYSA-N
MW82.13 g/mol
LogP0.40
Rot. Bonds2

About but-3-enylidene(methylidene)azanium

but-3-enylidene(methylidene)azanium (PubChem CID 123662480) has the molecular formula C5H8N+ and a molecular weight of 82.13 g/mol. Its IUPAC name is but-3-enylidene(methylidene)azanium.

Molecular Properties

Compound Namebut-3-enylidene(methylidene)azanium
PubChem CID123662480
Molecular FormulaC5H8N+
Molecular Weight82.13 g/mol
Exact Mass82.07
IUPAC Namebut-3-enylidene(methylidene)azanium
SMILESC=CCC=[N+]=C
InChIInChI=1S/C5H8N/c1-3-4-5-6-2/h3,5H,1-2,4H2/q+1
InChIKeyROAQIWFJVXKJFK-UHFFFAOYSA-N
XLogP0.40
TPSA14.10 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50082.13
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-3-enylidene(methylidene)azanium?
The IUPAC name of but-3-enylidene(methylidene)azanium (CID 123662480) is but-3-enylidene(methylidene)azanium.
What is the SMILES notation for but-3-enylidene(methylidene)azanium?
The canonical SMILES for but-3-enylidene(methylidene)azanium is C=CCC=[N+]=C.
What is the InChIKey of but-3-enylidene(methylidene)azanium?
The InChIKey is ROAQIWFJVXKJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N/c1-3-4-5-6-2/h3,5H,1-2,4H2/q+1.
What are the key properties of but-3-enylidene(methylidene)azanium?
but-3-enylidene(methylidene)azanium has a molecular weight of 82.13 g/mol, XLogP of 0.40, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enylidene(methylidene)azanium is sourced from PubChem (CID 123662480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).