(4-ethynylphenyl)methyl-trimethylazanium

C12H16N+ — CID 59746066

IUPAC(4-ethynylphenyl)methyl-trimethylazanium
SMILESC#Cc1ccc(C[N+](C)(C)C)cc1
InChIInChI=1S/C12H16N/c1-5-11-6-8-12(9-7-11)10-13(2,3)4/h1,6-9H,10H2,2-4H3/q+1
InChIKeyJRUKPONBONANKF-UHFFFAOYSA-N
MW174.27 g/mol
LogP1.87
Rot. Bonds2

About (4-ethynylphenyl)methyl-trimethylazanium

(4-ethynylphenyl)methyl-trimethylazanium (PubChem CID 59746066) has the molecular formula C12H16N+ and a molecular weight of 174.27 g/mol. Its IUPAC name is (4-ethynylphenyl)methyl-trimethylazanium.

Molecular Properties

Compound Name(4-ethynylphenyl)methyl-trimethylazanium
PubChem CID59746066
Molecular FormulaC12H16N+
Molecular Weight174.27 g/mol
Exact Mass174.13
IUPAC Name(4-ethynylphenyl)methyl-trimethylazanium
SMILESC#Cc1ccc(C[N+](C)(C)C)cc1
InChIInChI=1S/C12H16N/c1-5-11-6-8-12(9-7-11)10-13(2,3)4/h1,6-9H,10H2,2-4H3/q+1
InChIKeyJRUKPONBONANKF-UHFFFAOYSA-N
XLogP1.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.27
LogP ≤ 51.87
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 (4-ethynylphenyl)methyl-trimethylazanium?
The IUPAC name of (4-ethynylphenyl)methyl-trimethylazanium (CID 59746066) is (4-ethynylphenyl)methyl-trimethylazanium.
What is the SMILES notation for (4-ethynylphenyl)methyl-trimethylazanium?
The canonical SMILES for (4-ethynylphenyl)methyl-trimethylazanium is C#Cc1ccc(C[N+](C)(C)C)cc1.
What is the InChIKey of (4-ethynylphenyl)methyl-trimethylazanium?
The InChIKey is JRUKPONBONANKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N/c1-5-11-6-8-12(9-7-11)10-13(2,3)4/h1,6-9H,10H2,2-4H3/q+1.
What are the key properties of (4-ethynylphenyl)methyl-trimethylazanium?
(4-ethynylphenyl)methyl-trimethylazanium has a molecular weight of 174.27 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethynylphenyl)methyl-trimethylazanium is sourced from PubChem (CID 59746066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).