3-naphthalen-1-ylprop-2-ynyl-(3-phenylprop-2-ynyl)-dipropylazanium bromide

C28H30BrN — CID 21233467

IUPAC3-naphthalen-1-ylprop-2-ynyl-(3-phenylprop-2-ynyl)-dipropylazanium bromide
SMILESCCC[N+](CC#Cc1ccccc1)(CC#Cc1cccc2ccccc12)CCC.[Br-]
InChIInChI=1S/C28H30N.BrH/c1-3-21-29(22-4-2,23-11-15-25-13-6-5-7-14-25)24-12-19-27-18-10-17-26-16-8-9-20-28(26)27;/h5-10,13-14,16-18,20H,3-4,21-24H2,1-2H3;1H/q+1;/p-1
InChIKeyAGYNUUXJYUXEHK-UHFFFAOYSA-M
MW460.46 g/mol
LogP2.88
Rot. Bonds6

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

3-naphthalen-1-ylprop-2-ynyl-(3-phenylprop-2-ynyl)-dipropylazanium bromide (PubChem CID 21233467) has the molecular formula C28H30BrN and a molecular weight of 460.46 g/mol. Its IUPAC name is 3-naphthalen-1-ylprop-2-ynyl-(3-phenylprop-2-ynyl)-dipropylazanium bromide.

Molecular Properties

Compound Name3-naphthalen-1-ylprop-2-ynyl-(3-phenylprop-2-ynyl)-dipropylazanium bromide
PubChem CID21233467
Molecular FormulaC28H30BrN
Molecular Weight460.46 g/mol
Exact Mass459.16
IUPAC Name3-naphthalen-1-ylprop-2-ynyl-(3-phenylprop-2-ynyl)-dipropylazanium bromide
SMILESCCC[N+](CC#Cc1ccccc1)(CC#Cc1cccc2ccccc12)CCC.[Br-]
InChIInChI=1S/C28H30N.BrH/c1-3-21-29(22-4-2,23-11-15-25-13-6-5-7-14-25)24-12-19-27-18-10-17-26-16-8-9-20-28(26)27;/h5-10,13-14,16-18,20H,3-4,21-24H2,1-2H3;1H/q+1;/p-1
InChIKeyAGYNUUXJYUXEHK-UHFFFAOYSA-M
XLogP2.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 52.88
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 3-naphthalen-1-ylprop-2-ynyl-(3-phenylprop-2-ynyl)-dipropylazanium bromide?
The IUPAC name of 3-naphthalen-1-ylprop-2-ynyl-(3-phenylprop-2-ynyl)-dipropylazanium bromide (CID 21233467) is 3-naphthalen-1-ylprop-2-ynyl-(3-phenylprop-2-ynyl)-dipropylazanium bromide.
What is the SMILES notation for 3-naphthalen-1-ylprop-2-ynyl-(3-phenylprop-2-ynyl)-dipropylazanium bromide?
The canonical SMILES for 3-naphthalen-1-ylprop-2-ynyl-(3-phenylprop-2-ynyl)-dipropylazanium bromide is CCC[N+](CC#Cc1ccccc1)(CC#Cc1cccc2ccccc12)CCC.[Br-].
What is the InChIKey of 3-naphthalen-1-ylprop-2-ynyl-(3-phenylprop-2-ynyl)-dipropylazanium bromide?
The InChIKey is AGYNUUXJYUXEHK-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H30N.BrH/c1-3-21-29(22-4-2,23-11-15-25-13-6-5-7-14-25)24-12-19-27-18-10-17-26-16-8-9-20-28(26)27;/h5-10,13-14,16-18,20H,3-4,21-24H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 3-naphthalen-1-ylprop-2-ynyl-(3-phenylprop-2-ynyl)-dipropylazanium bromide?
3-naphthalen-1-ylprop-2-ynyl-(3-phenylprop-2-ynyl)-dipropylazanium bromide has a molecular weight of 460.46 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 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-ynyl)-dipropylazanium bromide is sourced from PubChem (CID 21233467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).