triethynyl(methyl)azanium

C7H6N+ — CID 20670899

IUPACtriethynyl(methyl)azanium
SMILESC#C[N+](C)(C#C)C#C
InChIInChI=1S/C7H6N/c1-5-8(4,6-2)7-3/h1-3H,4H3/q+1
InChIKeyMCDZIYOXGHAROY-UHFFFAOYSA-N
MW104.13 g/mol
LogP0.21
Rot. Bonds

About triethynyl(methyl)azanium

triethynyl(methyl)azanium (PubChem CID 20670899) has the molecular formula C7H6N+ and a molecular weight of 104.13 g/mol. Its IUPAC name is triethynyl(methyl)azanium.

Molecular Properties

Compound Nametriethynyl(methyl)azanium
PubChem CID20670899
Molecular FormulaC7H6N+
Molecular Weight104.13 g/mol
Exact Mass104.05
IUPAC Nametriethynyl(methyl)azanium
SMILESC#C[N+](C)(C#C)C#C
InChIInChI=1S/C7H6N/c1-5-8(4,6-2)7-3/h1-3H,4H3/q+1
InChIKeyMCDZIYOXGHAROY-UHFFFAOYSA-N
XLogP0.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.13
LogP ≤ 50.21
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 triethynyl(methyl)azanium?
The IUPAC name of triethynyl(methyl)azanium (CID 20670899) is triethynyl(methyl)azanium.
What is the SMILES notation for triethynyl(methyl)azanium?
The canonical SMILES for triethynyl(methyl)azanium is C#C[N+](C)(C#C)C#C.
What is the InChIKey of triethynyl(methyl)azanium?
The InChIKey is MCDZIYOXGHAROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N/c1-5-8(4,6-2)7-3/h1-3H,4H3/q+1.
What are the key properties of triethynyl(methyl)azanium?
triethynyl(methyl)azanium has a molecular weight of 104.13 g/mol, XLogP of 0.21, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for triethynyl(methyl)azanium is sourced from PubChem (CID 20670899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).