1-benzyl-3-bromoquinolin-1-ium bromide

C16H13Br2N — CID 24892266

IUPAC1-benzyl-3-bromoquinolin-1-ium bromide
SMILESBrc1cc2ccccc2[n+](Cc2ccccc2)c1.[Br-]
InChIInChI=1S/C16H13BrN.BrH/c17-15-10-14-8-4-5-9-16(14)18(12-15)11-13-6-2-1-3-7-13;/h1-10,12H,11H2;1H/q+1;/p-1
InChIKeyLMAFDHVDLAFKPR-UHFFFAOYSA-M
MW379.10 g/mol
LogP0.94
Rot. Bonds2

About 1-benzyl-3-bromoquinolin-1-ium bromide

1-benzyl-3-bromoquinolin-1-ium bromide (PubChem CID 24892266) has the molecular formula C16H13Br2N and a molecular weight of 379.10 g/mol. Its IUPAC name is 1-benzyl-3-bromoquinolin-1-ium bromide.

Molecular Properties

Compound Name1-benzyl-3-bromoquinolin-1-ium bromide
PubChem CID24892266
Molecular FormulaC16H13Br2N
Molecular Weight379.10 g/mol
Exact Mass376.94
IUPAC Name1-benzyl-3-bromoquinolin-1-ium bromide
SMILESBrc1cc2ccccc2[n+](Cc2ccccc2)c1.[Br-]
InChIInChI=1S/C16H13BrN.BrH/c17-15-10-14-8-4-5-9-16(14)18(12-15)11-13-6-2-1-3-7-13;/h1-10,12H,11H2;1H/q+1;/p-1
InChIKeyLMAFDHVDLAFKPR-UHFFFAOYSA-M
XLogP0.94
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.10
LogP ≤ 50.94
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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Related Compounds

2-benzyl-3-bromoisoquinolin-2-ium
CID 139739368
4-(1-benzylquinolin-1-ium-3-yl)butan-1-ol iodide
CID 134821126
1-benzyl-3-fluoroquinolin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139743174
1-benzylquinolin-1-ium-3-carboximidate;hydrochloride
CID 171374928
methyl 3-(1-benzylquinolin-1-ium-3-yl)propanoate iodide
CID 134821112
1-[(4-fluorophenyl)methyl]quinolin-1-ium-3-carbonitrile
CID 14114389
2-(3-bromoquinolin-1-ium-1-yl)-1-(3,4-dihydroxyphenyl)ethanone chloride
CID 21144185
1-benzylquinolin-1-ium;1,1,2,2-tetraphenylethane-1,2-diol
CID 162212914
1-benzyl-3-bromo-5-methylpyridin-1-ium
CID 168995105
2-benzylisoquinolin-2-ium bromide
CID 10968580
N-phenyl-1-(5-phenylpentyl)quinolin-1-ium-3-amine
CID 57389950
1-[(4-bromophenyl)methyl]quinolin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139742155

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-bromoquinolin-1-ium bromide?
The IUPAC name of 1-benzyl-3-bromoquinolin-1-ium bromide (CID 24892266) is 1-benzyl-3-bromoquinolin-1-ium bromide.
What is the SMILES notation for 1-benzyl-3-bromoquinolin-1-ium bromide?
The canonical SMILES for 1-benzyl-3-bromoquinolin-1-ium bromide is Brc1cc2ccccc2[n+](Cc2ccccc2)c1.[Br-].
What is the InChIKey of 1-benzyl-3-bromoquinolin-1-ium bromide?
The InChIKey is LMAFDHVDLAFKPR-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H13BrN.BrH/c17-15-10-14-8-4-5-9-16(14)18(12-15)11-13-6-2-1-3-7-13;/h1-10,12H,11H2;1H/q+1;/p-1.
What are the key properties of 1-benzyl-3-bromoquinolin-1-ium bromide?
1-benzyl-3-bromoquinolin-1-ium bromide has a molecular weight of 379.10 g/mol, XLogP of 0.94, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-bromoquinolin-1-ium bromide is sourced from PubChem (CID 24892266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).