3-naphthalen-1-ylprop-2-ynyl(3-phenylprop-2-enyl)azanium bromide

C22H20BrN — CID 155490456

IUPAC3-naphthalen-1-ylprop-2-ynyl(3-phenylprop-2-enyl)azanium bromide
SMILESC(#Cc1cccc2ccccc12)C[NH2+]CC=Cc1ccccc1.[Br-]
InChIInChI=1S/C22H19N.BrH/c1-2-9-19(10-3-1)11-7-17-23-18-8-15-21-14-6-13-20-12-4-5-16-22(20)21;/h1-7,9-14,16,23H,17-18H2;1H
InChIKeyBGJAROXIATYIFR-UHFFFAOYSA-N
MW378.31 g/mol
LogP0.47
Rot. Bonds4

About 3-naphthalen-1-ylprop-2-ynyl(3-phenylprop-2-enyl)azanium bromide

3-naphthalen-1-ylprop-2-ynyl(3-phenylprop-2-enyl)azanium bromide (PubChem CID 155490456) has the molecular formula C22H20BrN and a molecular weight of 378.31 g/mol. Its IUPAC name is 3-naphthalen-1-ylprop-2-ynyl(3-phenylprop-2-enyl)azanium bromide.

Molecular Properties

Compound Name3-naphthalen-1-ylprop-2-ynyl(3-phenylprop-2-enyl)azanium bromide
PubChem CID155490456
Molecular FormulaC22H20BrN
Molecular Weight378.31 g/mol
Exact Mass377.08
IUPAC Name3-naphthalen-1-ylprop-2-ynyl(3-phenylprop-2-enyl)azanium bromide
SMILESC(#Cc1cccc2ccccc12)C[NH2+]CC=Cc1ccccc1.[Br-]
InChIInChI=1S/C22H19N.BrH/c1-2-9-19(10-3-1)11-7-17-23-18-8-15-21-14-6-13-20-12-4-5-16-22(20)21;/h1-7,9-14,16,23H,17-18H2;1H
InChIKeyBGJAROXIATYIFR-UHFFFAOYSA-N
XLogP0.47
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.31
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-naphthalen-1-ylprop-2-ynyl(3-phenylprop-2-enyl)azanium bromide?
The IUPAC name of 3-naphthalen-1-ylprop-2-ynyl(3-phenylprop-2-enyl)azanium bromide (CID 155490456) is 3-naphthalen-1-ylprop-2-ynyl(3-phenylprop-2-enyl)azanium bromide.
What is the SMILES notation for 3-naphthalen-1-ylprop-2-ynyl(3-phenylprop-2-enyl)azanium bromide?
The canonical SMILES for 3-naphthalen-1-ylprop-2-ynyl(3-phenylprop-2-enyl)azanium bromide is C(#Cc1cccc2ccccc12)C[NH2+]CC=Cc1ccccc1.[Br-].
What is the InChIKey of 3-naphthalen-1-ylprop-2-ynyl(3-phenylprop-2-enyl)azanium bromide?
The InChIKey is BGJAROXIATYIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N.BrH/c1-2-9-19(10-3-1)11-7-17-23-18-8-15-21-14-6-13-20-12-4-5-16-22(20)21;/h1-7,9-14,16,23H,17-18H2;1H.
What are the key properties of 3-naphthalen-1-ylprop-2-ynyl(3-phenylprop-2-enyl)azanium bromide?
3-naphthalen-1-ylprop-2-ynyl(3-phenylprop-2-enyl)azanium bromide has a molecular weight of 378.31 g/mol, XLogP of 0.47, 4 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-naphthalen-1-ylprop-2-ynyl(3-phenylprop-2-enyl)azanium bromide is sourced from PubChem (CID 155490456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).