diethyl(prop-2-ynyl)azanium bromide

C7H14BrN — CID 162176145

IUPACdiethyl(prop-2-ynyl)azanium bromide
SMILESC#CC[NH+](CC)CC.[Br-]
InChIInChI=1S/C7H13N.BrH/c1-4-7-8(5-2)6-3;/h1H,5-7H2,2-3H3;1H
InChIKeyZOKQTSPYMNKPPN-UHFFFAOYSA-N
MW192.10 g/mol
LogP-3.45
Rot. Bonds3

About diethyl(prop-2-ynyl)azanium bromide

diethyl(prop-2-ynyl)azanium bromide (PubChem CID 162176145) has the molecular formula C7H14BrN and a molecular weight of 192.10 g/mol. Its IUPAC name is diethyl(prop-2-ynyl)azanium bromide.

Molecular Properties

Compound Namediethyl(prop-2-ynyl)azanium bromide
PubChem CID162176145
Molecular FormulaC7H14BrN
Molecular Weight192.10 g/mol
Exact Mass191.03
IUPAC Namediethyl(prop-2-ynyl)azanium bromide
SMILESC#CC[NH+](CC)CC.[Br-]
InChIInChI=1S/C7H13N.BrH/c1-4-7-8(5-2)6-3;/h1H,5-7H2,2-3H3;1H
InChIKeyZOKQTSPYMNKPPN-UHFFFAOYSA-N
XLogP-3.45
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.10
LogP ≤ 5-3.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

dimethyl(prop-2-ynyl)azanium chloride
CID 21243373
Triethylammonium borohydride
CID 6365648
lithium triethylazanium
CID 58758998
but-1-yne;hydrochloride
CID 172711742
but-1-yne;ruthenium;hydrochloride
CID 160987878
butane;but-1-yne;propane
CID 155749259
oct-1-yne
CID 19597608
octa-1,5-diyne
CID 522621
3-methoxyoct-7-yn-4-one
CID 116707208
but-1-yne;bis(but-2-yne);methane
CID 159335852
but-1-yne;hexane
CID 18785170
hex-1-yne;iodocopper
CID 135050034

Frequently Asked Questions

What is the IUPAC name of diethyl(prop-2-ynyl)azanium bromide?
The IUPAC name of diethyl(prop-2-ynyl)azanium bromide (CID 162176145) is diethyl(prop-2-ynyl)azanium bromide.
What is the SMILES notation for diethyl(prop-2-ynyl)azanium bromide?
The canonical SMILES for diethyl(prop-2-ynyl)azanium bromide is C#CC[NH+](CC)CC.[Br-].
What is the InChIKey of diethyl(prop-2-ynyl)azanium bromide?
The InChIKey is ZOKQTSPYMNKPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N.BrH/c1-4-7-8(5-2)6-3;/h1H,5-7H2,2-3H3;1H.
What are the key properties of diethyl(prop-2-ynyl)azanium bromide?
diethyl(prop-2-ynyl)azanium bromide has a molecular weight of 192.10 g/mol, XLogP of -3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl(prop-2-ynyl)azanium bromide is sourced from PubChem (CID 162176145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).