but-2-ynyl-decyl-dimethylazanium bromide

C16H32BrN — CID 16682267

IUPACbut-2-ynyl-decyl-dimethylazanium bromide
SMILESCC#CC[N+](C)(C)CCCCCCCCCC.[Br-]
InChIInChI=1S/C16H32N.BrH/c1-5-7-9-10-11-12-13-14-16-17(3,4)15-8-6-2;/h5,7,9-16H2,1-4H3;1H/q+1;/p-1
InChIKeyICSSZOFFJACYNA-UHFFFAOYSA-M
MW318.34 g/mol
LogP1.23
Rot. Bonds10

About but-2-ynyl-decyl-dimethylazanium bromide

but-2-ynyl-decyl-dimethylazanium bromide (PubChem CID 16682267) has the molecular formula C16H32BrN and a molecular weight of 318.34 g/mol. Its IUPAC name is but-2-ynyl-decyl-dimethylazanium bromide.

Molecular Properties

Compound Namebut-2-ynyl-decyl-dimethylazanium bromide
PubChem CID16682267
Molecular FormulaC16H32BrN
Molecular Weight318.34 g/mol
Exact Mass317.17
IUPAC Namebut-2-ynyl-decyl-dimethylazanium bromide
SMILESCC#CC[N+](C)(C)CCCCCCCCCC.[Br-]
InChIInChI=1S/C16H32N.BrH/c1-5-7-9-10-11-12-13-14-16-17(3,4)15-8-6-2;/h5,7,9-16H2,1-4H3;1H/q+1;/p-1
InChIKeyICSSZOFFJACYNA-UHFFFAOYSA-M
XLogP1.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 51.23
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-decyl-dimethylazanium bromide?
The IUPAC name of but-2-ynyl-decyl-dimethylazanium bromide (CID 16682267) is but-2-ynyl-decyl-dimethylazanium bromide.
What is the SMILES notation for but-2-ynyl-decyl-dimethylazanium bromide?
The canonical SMILES for but-2-ynyl-decyl-dimethylazanium bromide is CC#CC[N+](C)(C)CCCCCCCCCC.[Br-].
What is the InChIKey of but-2-ynyl-decyl-dimethylazanium bromide?
The InChIKey is ICSSZOFFJACYNA-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H32N.BrH/c1-5-7-9-10-11-12-13-14-16-17(3,4)15-8-6-2;/h5,7,9-16H2,1-4H3;1H/q+1;/p-1.
What are the key properties of but-2-ynyl-decyl-dimethylazanium bromide?
but-2-ynyl-decyl-dimethylazanium bromide has a molecular weight of 318.34 g/mol, XLogP of 1.23, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-ynyl-decyl-dimethylazanium bromide is sourced from PubChem (CID 16682267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).