diethyl-bis(3-phenylprop-2-ynyl)azanium bromide

C22H24BrN — CID 16682356

IUPACdiethyl-bis(3-phenylprop-2-ynyl)azanium bromide
SMILESCC[N+](CC)(CC#Cc1ccccc1)CC#Cc1ccccc1.[Br-]
InChIInChI=1S/C22H24N.BrH/c1-3-23(4-2,19-11-17-21-13-7-5-8-14-21)20-12-18-22-15-9-6-10-16-22;/h5-10,13-16H,3-4,19-20H2,1-2H3;1H/q+1;/p-1
InChIKeyAKCPHEOXTUKHHY-UHFFFAOYSA-M
MW382.34 g/mol
LogP0.95
Rot. Bonds4

About diethyl-bis(3-phenylprop-2-ynyl)azanium bromide

diethyl-bis(3-phenylprop-2-ynyl)azanium bromide (PubChem CID 16682356) has the molecular formula C22H24BrN and a molecular weight of 382.34 g/mol. Its IUPAC name is diethyl-bis(3-phenylprop-2-ynyl)azanium bromide.

Molecular Properties

Compound Namediethyl-bis(3-phenylprop-2-ynyl)azanium bromide
PubChem CID16682356
Molecular FormulaC22H24BrN
Molecular Weight382.34 g/mol
Exact Mass381.11
IUPAC Namediethyl-bis(3-phenylprop-2-ynyl)azanium bromide
SMILESCC[N+](CC)(CC#Cc1ccccc1)CC#Cc1ccccc1.[Br-]
InChIInChI=1S/C22H24N.BrH/c1-3-23(4-2,19-11-17-21-13-7-5-8-14-21)20-12-18-22-15-9-6-10-16-22;/h5-10,13-16H,3-4,19-20H2,1-2H3;1H/q+1;/p-1
InChIKeyAKCPHEOXTUKHHY-UHFFFAOYSA-M
XLogP0.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 50.95
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-bis(3-phenylprop-2-ynyl)azanium bromide?
The IUPAC name of diethyl-bis(3-phenylprop-2-ynyl)azanium bromide (CID 16682356) is diethyl-bis(3-phenylprop-2-ynyl)azanium bromide.
What is the SMILES notation for diethyl-bis(3-phenylprop-2-ynyl)azanium bromide?
The canonical SMILES for diethyl-bis(3-phenylprop-2-ynyl)azanium bromide is CC[N+](CC)(CC#Cc1ccccc1)CC#Cc1ccccc1.[Br-].
What is the InChIKey of diethyl-bis(3-phenylprop-2-ynyl)azanium bromide?
The InChIKey is AKCPHEOXTUKHHY-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H24N.BrH/c1-3-23(4-2,19-11-17-21-13-7-5-8-14-21)20-12-18-22-15-9-6-10-16-22;/h5-10,13-16H,3-4,19-20H2,1-2H3;1H/q+1;/p-1.
What are the key properties of diethyl-bis(3-phenylprop-2-ynyl)azanium bromide?
diethyl-bis(3-phenylprop-2-ynyl)azanium bromide has a molecular weight of 382.34 g/mol, XLogP of 0.95, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-bis(3-phenylprop-2-ynyl)azanium bromide is sourced from PubChem (CID 16682356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).