trimethyl(penta-1,3-diynyl)azanium

C8H12N+ — CID 176725826

IUPACtrimethyl(penta-1,3-diynyl)azanium
SMILESCC#CC#C[N+](C)(C)C
InChIInChI=1S/C8H12N/c1-5-6-7-8-9(2,3)4/h1-4H3/q+1
InChIKeyUKCUIRJDCLVFTG-UHFFFAOYSA-N
MW122.19 g/mol
LogP0.68
Rot. Bonds

About trimethyl(penta-1,3-diynyl)azanium

trimethyl(penta-1,3-diynyl)azanium (PubChem CID 176725826) has the molecular formula C8H12N+ and a molecular weight of 122.19 g/mol. Its IUPAC name is trimethyl(penta-1,3-diynyl)azanium.

Molecular Properties

Compound Nametrimethyl(penta-1,3-diynyl)azanium
PubChem CID176725826
Molecular FormulaC8H12N+
Molecular Weight122.19 g/mol
Exact Mass122.10
IUPAC Nametrimethyl(penta-1,3-diynyl)azanium
SMILESCC#CC#C[N+](C)(C)C
InChIInChI=1S/C8H12N/c1-5-6-7-8-9(2,3)4/h1-4H3/q+1
InChIKeyUKCUIRJDCLVFTG-UHFFFAOYSA-N
XLogP0.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.19
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl(penta-1,3-diynyl)azanium?
The IUPAC name of trimethyl(penta-1,3-diynyl)azanium (CID 176725826) is trimethyl(penta-1,3-diynyl)azanium.
What is the SMILES notation for trimethyl(penta-1,3-diynyl)azanium?
The canonical SMILES for trimethyl(penta-1,3-diynyl)azanium is CC#CC#C[N+](C)(C)C.
What is the InChIKey of trimethyl(penta-1,3-diynyl)azanium?
The InChIKey is UKCUIRJDCLVFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N/c1-5-6-7-8-9(2,3)4/h1-4H3/q+1.
What are the key properties of trimethyl(penta-1,3-diynyl)azanium?
trimethyl(penta-1,3-diynyl)azanium has a molecular weight of 122.19 g/mol, XLogP of 0.68, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl(penta-1,3-diynyl)azanium is sourced from PubChem (CID 176725826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).