diethyl-(3-phenylprop-2-ynyl)-prop-2-ynylazanium bromide

C16H20BrN — CID 16682354

IUPACdiethyl-(3-phenylprop-2-ynyl)-prop-2-ynylazanium bromide
SMILESC#CC[N+](CC)(CC)CC#Cc1ccccc1.[Br-]
InChIInChI=1S/C16H20N.BrH/c1-4-14-17(5-2,6-3)15-10-13-16-11-8-7-9-12-16;/h1,7-9,11-12H,5-6,14-15H2,2-3H3;1H/q+1;/p-1
InChIKeyAMOCPOHMELZCTE-UHFFFAOYSA-M
MW306.25 g/mol
LogP-0.47
Rot. Bonds4

About diethyl-(3-phenylprop-2-ynyl)-prop-2-ynylazanium bromide

diethyl-(3-phenylprop-2-ynyl)-prop-2-ynylazanium bromide (PubChem CID 16682354) has the molecular formula C16H20BrN and a molecular weight of 306.25 g/mol. Its IUPAC name is diethyl-(3-phenylprop-2-ynyl)-prop-2-ynylazanium bromide.

Molecular Properties

Compound Namediethyl-(3-phenylprop-2-ynyl)-prop-2-ynylazanium bromide
PubChem CID16682354
Molecular FormulaC16H20BrN
Molecular Weight306.25 g/mol
Exact Mass305.08
IUPAC Namediethyl-(3-phenylprop-2-ynyl)-prop-2-ynylazanium bromide
SMILESC#CC[N+](CC)(CC)CC#Cc1ccccc1.[Br-]
InChIInChI=1S/C16H20N.BrH/c1-4-14-17(5-2,6-3)15-10-13-16-11-8-7-9-12-16;/h1,7-9,11-12H,5-6,14-15H2,2-3H3;1H/q+1;/p-1
InChIKeyAMOCPOHMELZCTE-UHFFFAOYSA-M
XLogP-0.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.25
LogP ≤ 5-0.47
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 diethyl-(3-phenylprop-2-ynyl)-prop-2-ynylazanium bromide?
The IUPAC name of diethyl-(3-phenylprop-2-ynyl)-prop-2-ynylazanium bromide (CID 16682354) is diethyl-(3-phenylprop-2-ynyl)-prop-2-ynylazanium bromide.
What is the SMILES notation for diethyl-(3-phenylprop-2-ynyl)-prop-2-ynylazanium bromide?
The canonical SMILES for diethyl-(3-phenylprop-2-ynyl)-prop-2-ynylazanium bromide is C#CC[N+](CC)(CC)CC#Cc1ccccc1.[Br-].
What is the InChIKey of diethyl-(3-phenylprop-2-ynyl)-prop-2-ynylazanium bromide?
The InChIKey is AMOCPOHMELZCTE-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H20N.BrH/c1-4-14-17(5-2,6-3)15-10-13-16-11-8-7-9-12-16;/h1,7-9,11-12H,5-6,14-15H2,2-3H3;1H/q+1;/p-1.
What are the key properties of diethyl-(3-phenylprop-2-ynyl)-prop-2-ynylazanium bromide?
diethyl-(3-phenylprop-2-ynyl)-prop-2-ynylazanium bromide has a molecular weight of 306.25 g/mol, XLogP of -0.47, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-(3-phenylprop-2-ynyl)-prop-2-ynylazanium bromide is sourced from PubChem (CID 16682354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).