methylidene(penta-3,4-dienylidene)azanium

C6H8N+ — CID 123384819

IUPACmethylidene(penta-3,4-dienylidene)azanium
SMILESC=C=CCC=[N+]=C
InChIInChI=1S/C6H8N/c1-3-4-5-6-7-2/h4,6H,1-2,5H2/q+1
InChIKeyQSOHYWHUMCDZBG-UHFFFAOYSA-N
MW94.14 g/mol
LogP0.56
Rot. Bonds2

About methylidene(penta-3,4-dienylidene)azanium

methylidene(penta-3,4-dienylidene)azanium (PubChem CID 123384819) has the molecular formula C6H8N+ and a molecular weight of 94.14 g/mol. Its IUPAC name is methylidene(penta-3,4-dienylidene)azanium.

Molecular Properties

Compound Namemethylidene(penta-3,4-dienylidene)azanium
PubChem CID123384819
Molecular FormulaC6H8N+
Molecular Weight94.14 g/mol
Exact Mass94.07
IUPAC Namemethylidene(penta-3,4-dienylidene)azanium
SMILESC=C=CCC=[N+]=C
InChIInChI=1S/C6H8N/c1-3-4-5-6-7-2/h4,6H,1-2,5H2/q+1
InChIKeyQSOHYWHUMCDZBG-UHFFFAOYSA-N
XLogP0.56
TPSA14.10 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50094.14
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

N-but-3-enylethanimine
CID 15812118
N-methylbut-3-en-1-imine
CID 18423567
N-but-3-enylprop-2-en-1-imine
CID 22094766
N-but-3-enylpropan-1-imine
CID 56989950
N-penta-3,4-dienylmethanimine
CID 57762707
Bis(but-3-enylidene)azanium chloride
CID 88516712
N-but-3-enylbutan-1-imine
CID 89211751
N-methylpent-4-en-1-imine
CID 91030536
But-3-enylidene(methylidene)azanium
CID 123662480
N-but-3-enylpent-4-en-1-imine
CID 142337423
N-ethylpent-4-en-1-imine
CID 143338961
1-Azacyclohepta-1,4,5,6-tetraene
CID 144265958

Frequently Asked Questions

What is the IUPAC name of methylidene(penta-3,4-dienylidene)azanium?
The IUPAC name of methylidene(penta-3,4-dienylidene)azanium (CID 123384819) is methylidene(penta-3,4-dienylidene)azanium.
What is the SMILES notation for methylidene(penta-3,4-dienylidene)azanium?
The canonical SMILES for methylidene(penta-3,4-dienylidene)azanium is C=C=CCC=[N+]=C.
What is the InChIKey of methylidene(penta-3,4-dienylidene)azanium?
The InChIKey is QSOHYWHUMCDZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N/c1-3-4-5-6-7-2/h4,6H,1-2,5H2/q+1.
What are the key properties of methylidene(penta-3,4-dienylidene)azanium?
methylidene(penta-3,4-dienylidene)azanium has a molecular weight of 94.14 g/mol, XLogP of 0.56, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for methylidene(penta-3,4-dienylidene)azanium is sourced from PubChem (CID 123384819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).