but-2-ynyl-dimethyl-octylazanium bromide

C14H28BrN — CID 16682234

IUPACbut-2-ynyl-dimethyl-octylazanium bromide
SMILESCC#CC[N+](C)(C)CCCCCCCC.[Br-]
InChIInChI=1S/C14H28N.BrH/c1-5-7-9-10-11-12-14-15(3,4)13-8-6-2;/h5,7,9-14H2,1-4H3;1H/q+1;/p-1
InChIKeyFHFHGIYSYBLOEV-UHFFFAOYSA-M
MW290.29 g/mol
LogP0.45
Rot. Bonds8

About but-2-ynyl-dimethyl-octylazanium bromide

but-2-ynyl-dimethyl-octylazanium bromide (PubChem CID 16682234) has the molecular formula C14H28BrN and a molecular weight of 290.29 g/mol. Its IUPAC name is but-2-ynyl-dimethyl-octylazanium bromide.

Molecular Properties

Compound Namebut-2-ynyl-dimethyl-octylazanium bromide
PubChem CID16682234
Molecular FormulaC14H28BrN
Molecular Weight290.29 g/mol
Exact Mass289.14
IUPAC Namebut-2-ynyl-dimethyl-octylazanium bromide
SMILESCC#CC[N+](C)(C)CCCCCCCC.[Br-]
InChIInChI=1S/C14H28N.BrH/c1-5-7-9-10-11-12-14-15(3,4)13-8-6-2;/h5,7,9-14H2,1-4H3;1H/q+1;/p-1
InChIKeyFHFHGIYSYBLOEV-UHFFFAOYSA-M
XLogP0.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 50.45
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-dimethyl-octylazanium bromide?
The IUPAC name of but-2-ynyl-dimethyl-octylazanium bromide (CID 16682234) is but-2-ynyl-dimethyl-octylazanium bromide.
What is the SMILES notation for but-2-ynyl-dimethyl-octylazanium bromide?
The canonical SMILES for but-2-ynyl-dimethyl-octylazanium bromide is CC#CC[N+](C)(C)CCCCCCCC.[Br-].
What is the InChIKey of but-2-ynyl-dimethyl-octylazanium bromide?
The InChIKey is FHFHGIYSYBLOEV-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H28N.BrH/c1-5-7-9-10-11-12-14-15(3,4)13-8-6-2;/h5,7,9-14H2,1-4H3;1H/q+1;/p-1.
What are the key properties of but-2-ynyl-dimethyl-octylazanium bromide?
but-2-ynyl-dimethyl-octylazanium bromide has a molecular weight of 290.29 g/mol, XLogP of 0.45, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-ynyl-dimethyl-octylazanium bromide is sourced from PubChem (CID 16682234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).