1-[(2,6-dichlorophenyl)methyl]quinolin-1-ium bromide

C16H12BrCl2N — CID 23723187

IUPAC1-[(2,6-dichlorophenyl)methyl]quinolin-1-ium bromide
SMILESClc1cccc(Cl)c1C[n+]1cccc2ccccc21.[Br-]
InChIInChI=1S/C16H12Cl2N.BrH/c17-14-7-3-8-15(18)13(14)11-19-10-4-6-12-5-1-2-9-16(12)19;/h1-10H,11H2;1H/q+1;/p-1
InChIKeyLFQOORSSBBYFQH-UHFFFAOYSA-M
MW369.09 g/mol
LogP1.49
Rot. Bonds2

About 1-[(2,6-dichlorophenyl)methyl]quinolin-1-ium bromide

1-[(2,6-dichlorophenyl)methyl]quinolin-1-ium bromide (PubChem CID 23723187) has the molecular formula C16H12BrCl2N and a molecular weight of 369.09 g/mol. Its IUPAC name is 1-[(2,6-dichlorophenyl)methyl]quinolin-1-ium bromide.

Molecular Properties

Compound Name1-[(2,6-dichlorophenyl)methyl]quinolin-1-ium bromide
PubChem CID23723187
Molecular FormulaC16H12BrCl2N
Molecular Weight369.09 g/mol
Exact Mass366.95
IUPAC Name1-[(2,6-dichlorophenyl)methyl]quinolin-1-ium bromide
SMILESClc1cccc(Cl)c1C[n+]1cccc2ccccc21.[Br-]
InChIInChI=1S/C16H12Cl2N.BrH/c17-14-7-3-8-15(18)13(14)11-19-10-4-6-12-5-1-2-9-16(12)19;/h1-10H,11H2;1H/q+1;/p-1
InChIKeyLFQOORSSBBYFQH-UHFFFAOYSA-M
XLogP1.49
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.09
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dichlorophenyl)methyl]quinolin-1-ium bromide?
The IUPAC name of 1-[(2,6-dichlorophenyl)methyl]quinolin-1-ium bromide (CID 23723187) is 1-[(2,6-dichlorophenyl)methyl]quinolin-1-ium bromide.
What is the SMILES notation for 1-[(2,6-dichlorophenyl)methyl]quinolin-1-ium bromide?
The canonical SMILES for 1-[(2,6-dichlorophenyl)methyl]quinolin-1-ium bromide is Clc1cccc(Cl)c1C[n+]1cccc2ccccc21.[Br-].
What is the InChIKey of 1-[(2,6-dichlorophenyl)methyl]quinolin-1-ium bromide?
The InChIKey is LFQOORSSBBYFQH-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H12Cl2N.BrH/c17-14-7-3-8-15(18)13(14)11-19-10-4-6-12-5-1-2-9-16(12)19;/h1-10H,11H2;1H/q+1;/p-1.
What are the key properties of 1-[(2,6-dichlorophenyl)methyl]quinolin-1-ium bromide?
1-[(2,6-dichlorophenyl)methyl]quinolin-1-ium bromide has a molecular weight of 369.09 g/mol, XLogP of 1.49, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dichlorophenyl)methyl]quinolin-1-ium bromide is sourced from PubChem (CID 23723187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).