hexa-1,3,5-triynyl(trimethyl)azanium

C9H9N — CID 59445503

IUPAChexa-1,3,5-triynyl(trimethyl)azanium
SMILES[C-]#CC#CC#C[N+](C)(C)C
InChIInChI=1S/C9H9N/c1-5-6-7-8-9-10(2,3)4/h2-4H3
InChIKeyPIWLGSPRVPYCSX-UHFFFAOYSA-N
MW131.18 g/mol
LogP0.25
Rot. Bonds

About hexa-1,3,5-triynyl(trimethyl)azanium

hexa-1,3,5-triynyl(trimethyl)azanium (PubChem CID 59445503) has the molecular formula C9H9N and a molecular weight of 131.18 g/mol. Its IUPAC name is hexa-1,3,5-triynyl(trimethyl)azanium.

Molecular Properties

Compound Namehexa-1,3,5-triynyl(trimethyl)azanium
PubChem CID59445503
Molecular FormulaC9H9N
Molecular Weight131.18 g/mol
Exact Mass131.07
IUPAC Namehexa-1,3,5-triynyl(trimethyl)azanium
SMILES[C-]#CC#CC#C[N+](C)(C)C
InChIInChI=1S/C9H9N/c1-5-6-7-8-9-10(2,3)4/h2-4H3
InChIKeyPIWLGSPRVPYCSX-UHFFFAOYSA-N
XLogP0.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.18
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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 hexa-1,3,5-triynyl(trimethyl)azanium?
The IUPAC name of hexa-1,3,5-triynyl(trimethyl)azanium (CID 59445503) is hexa-1,3,5-triynyl(trimethyl)azanium.
What is the SMILES notation for hexa-1,3,5-triynyl(trimethyl)azanium?
The canonical SMILES for hexa-1,3,5-triynyl(trimethyl)azanium is [C-]#CC#CC#C[N+](C)(C)C.
What is the InChIKey of hexa-1,3,5-triynyl(trimethyl)azanium?
The InChIKey is PIWLGSPRVPYCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N/c1-5-6-7-8-9-10(2,3)4/h2-4H3.
What are the key properties of hexa-1,3,5-triynyl(trimethyl)azanium?
hexa-1,3,5-triynyl(trimethyl)azanium has a molecular weight of 131.18 g/mol, XLogP of 0.25, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hexa-1,3,5-triynyl(trimethyl)azanium is sourced from PubChem (CID 59445503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).