but-2-ynyl-hexyl-dimethylazanium chloride

C12H24ClN — CID 16682227

IUPACbut-2-ynyl-hexyl-dimethylazanium chloride
SMILESCC#CC[N+](C)(C)CCCCCC.[Cl-]
InChIInChI=1S/C12H24N.ClH/c1-5-7-9-10-12-13(3,4)11-8-6-2;/h5,7,9-12H2,1-4H3;1H/q+1;/p-1
InChIKeyPHTZEAFKHIKPJD-UHFFFAOYSA-M
MW217.78 g/mol
LogP-0.33
Rot. Bonds6

About but-2-ynyl-hexyl-dimethylazanium chloride

but-2-ynyl-hexyl-dimethylazanium chloride (PubChem CID 16682227) has the molecular formula C12H24ClN and a molecular weight of 217.78 g/mol. Its IUPAC name is but-2-ynyl-hexyl-dimethylazanium chloride.

Molecular Properties

Compound Namebut-2-ynyl-hexyl-dimethylazanium chloride
PubChem CID16682227
Molecular FormulaC12H24ClN
Molecular Weight217.78 g/mol
Exact Mass217.16
IUPAC Namebut-2-ynyl-hexyl-dimethylazanium chloride
SMILESCC#CC[N+](C)(C)CCCCCC.[Cl-]
InChIInChI=1S/C12H24N.ClH/c1-5-7-9-10-12-13(3,4)11-8-6-2;/h5,7,9-12H2,1-4H3;1H/q+1;/p-1
InChIKeyPHTZEAFKHIKPJD-UHFFFAOYSA-M
XLogP-0.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.78
LogP ≤ 5-0.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 but-2-ynyl-hexyl-dimethylazanium chloride?
The IUPAC name of but-2-ynyl-hexyl-dimethylazanium chloride (CID 16682227) is but-2-ynyl-hexyl-dimethylazanium chloride.
What is the SMILES notation for but-2-ynyl-hexyl-dimethylazanium chloride?
The canonical SMILES for but-2-ynyl-hexyl-dimethylazanium chloride is CC#CC[N+](C)(C)CCCCCC.[Cl-].
What is the InChIKey of but-2-ynyl-hexyl-dimethylazanium chloride?
The InChIKey is PHTZEAFKHIKPJD-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H24N.ClH/c1-5-7-9-10-12-13(3,4)11-8-6-2;/h5,7,9-12H2,1-4H3;1H/q+1;/p-1.
What are the key properties of but-2-ynyl-hexyl-dimethylazanium chloride?
but-2-ynyl-hexyl-dimethylazanium chloride has a molecular weight of 217.78 g/mol, XLogP of -0.33, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-ynyl-hexyl-dimethylazanium chloride is sourced from PubChem (CID 16682227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).