diethyl-(3-naphthalen-1-ylprop-2-ynyl)-prop-2-ynylazanium bromide

C20H22BrN — CID 15099234

IUPACdiethyl-(3-naphthalen-1-ylprop-2-ynyl)-prop-2-ynylazanium bromide
SMILESC#CC[N+](CC)(CC)CC#Cc1cccc2ccccc12.[Br-]
InChIInChI=1S/C20H22N.BrH/c1-4-16-21(5-2,6-3)17-10-14-19-13-9-12-18-11-7-8-15-20(18)19;/h1,7-9,11-13,15H,5-6,16-17H2,2-3H3;1H/q+1;/p-1
InChIKeyJFJODDICXGESSA-UHFFFAOYSA-M
MW356.31 g/mol
LogP0.69
Rot. Bonds4

About diethyl-(3-naphthalen-1-ylprop-2-ynyl)-prop-2-ynylazanium bromide

diethyl-(3-naphthalen-1-ylprop-2-ynyl)-prop-2-ynylazanium bromide (PubChem CID 15099234) has the molecular formula C20H22BrN and a molecular weight of 356.31 g/mol. Its IUPAC name is diethyl-(3-naphthalen-1-ylprop-2-ynyl)-prop-2-ynylazanium bromide.

Molecular Properties

Compound Namediethyl-(3-naphthalen-1-ylprop-2-ynyl)-prop-2-ynylazanium bromide
PubChem CID15099234
Molecular FormulaC20H22BrN
Molecular Weight356.31 g/mol
Exact Mass355.09
IUPAC Namediethyl-(3-naphthalen-1-ylprop-2-ynyl)-prop-2-ynylazanium bromide
SMILESC#CC[N+](CC)(CC)CC#Cc1cccc2ccccc12.[Br-]
InChIInChI=1S/C20H22N.BrH/c1-4-16-21(5-2,6-3)17-10-14-19-13-9-12-18-11-7-8-15-20(18)19;/h1,7-9,11-13,15H,5-6,16-17H2,2-3H3;1H/q+1;/p-1
InChIKeyJFJODDICXGESSA-UHFFFAOYSA-M
XLogP0.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.31
LogP ≤ 50.69
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-naphthalen-1-ylprop-2-ynyl)-prop-2-ynylazanium bromide?
The IUPAC name of diethyl-(3-naphthalen-1-ylprop-2-ynyl)-prop-2-ynylazanium bromide (CID 15099234) is diethyl-(3-naphthalen-1-ylprop-2-ynyl)-prop-2-ynylazanium bromide.
What is the SMILES notation for diethyl-(3-naphthalen-1-ylprop-2-ynyl)-prop-2-ynylazanium bromide?
The canonical SMILES for diethyl-(3-naphthalen-1-ylprop-2-ynyl)-prop-2-ynylazanium bromide is C#CC[N+](CC)(CC)CC#Cc1cccc2ccccc12.[Br-].
What is the InChIKey of diethyl-(3-naphthalen-1-ylprop-2-ynyl)-prop-2-ynylazanium bromide?
The InChIKey is JFJODDICXGESSA-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H22N.BrH/c1-4-16-21(5-2,6-3)17-10-14-19-13-9-12-18-11-7-8-15-20(18)19;/h1,7-9,11-13,15H,5-6,16-17H2,2-3H3;1H/q+1;/p-1.
What are the key properties of diethyl-(3-naphthalen-1-ylprop-2-ynyl)-prop-2-ynylazanium bromide?
diethyl-(3-naphthalen-1-ylprop-2-ynyl)-prop-2-ynylazanium bromide has a molecular weight of 356.31 g/mol, XLogP of 0.69, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-(3-naphthalen-1-ylprop-2-ynyl)-prop-2-ynylazanium bromide is sourced from PubChem (CID 15099234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).