1-(4-bromophenyl)-2-quinolin-1-ium-1-ylpropan-1-one bromide

C18H15Br2NO — CID 24747090

IUPAC1-(4-bromophenyl)-2-quinolin-1-ium-1-ylpropan-1-one bromide
SMILESCC(C(=O)c1ccc(Br)cc1)[n+]1cccc2ccccc21.[Br-]
InChIInChI=1S/C18H15BrNO.BrH/c1-13(18(21)15-8-10-16(19)11-9-15)20-12-4-6-14-5-2-3-7-17(14)20;/h2-13H,1H3;1H/q+1;/p-1
InChIKeyQRYMBMQNPUZZQI-UHFFFAOYSA-M
MW421.13 g/mol
LogP1.34
Rot. Bonds3

About 1-(4-bromophenyl)-2-quinolin-1-ium-1-ylpropan-1-one bromide

1-(4-bromophenyl)-2-quinolin-1-ium-1-ylpropan-1-one bromide (PubChem CID 24747090) has the molecular formula C18H15Br2NO and a molecular weight of 421.13 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-quinolin-1-ium-1-ylpropan-1-one bromide.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-quinolin-1-ium-1-ylpropan-1-one bromide
PubChem CID24747090
Molecular FormulaC18H15Br2NO
Molecular Weight421.13 g/mol
Exact Mass418.95
IUPAC Name1-(4-bromophenyl)-2-quinolin-1-ium-1-ylpropan-1-one bromide
SMILESCC(C(=O)c1ccc(Br)cc1)[n+]1cccc2ccccc21.[Br-]
InChIInChI=1S/C18H15BrNO.BrH/c1-13(18(21)15-8-10-16(19)11-9-15)20-12-4-6-14-5-2-3-7-17(14)20;/h2-13H,1H3;1H/q+1;/p-1
InChIKeyQRYMBMQNPUZZQI-UHFFFAOYSA-M
XLogP1.34
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.13
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(4-bromophenyl)-2-quinolin-1-ium-1-ylpropan-1-one bromide?
The IUPAC name of 1-(4-bromophenyl)-2-quinolin-1-ium-1-ylpropan-1-one bromide (CID 24747090) is 1-(4-bromophenyl)-2-quinolin-1-ium-1-ylpropan-1-one bromide.
What is the SMILES notation for 1-(4-bromophenyl)-2-quinolin-1-ium-1-ylpropan-1-one bromide?
The canonical SMILES for 1-(4-bromophenyl)-2-quinolin-1-ium-1-ylpropan-1-one bromide is CC(C(=O)c1ccc(Br)cc1)[n+]1cccc2ccccc21.[Br-].
What is the InChIKey of 1-(4-bromophenyl)-2-quinolin-1-ium-1-ylpropan-1-one bromide?
The InChIKey is QRYMBMQNPUZZQI-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15BrNO.BrH/c1-13(18(21)15-8-10-16(19)11-9-15)20-12-4-6-14-5-2-3-7-17(14)20;/h2-13H,1H3;1H/q+1;/p-1.
What are the key properties of 1-(4-bromophenyl)-2-quinolin-1-ium-1-ylpropan-1-one bromide?
1-(4-bromophenyl)-2-quinolin-1-ium-1-ylpropan-1-one bromide has a molecular weight of 421.13 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-quinolin-1-ium-1-ylpropan-1-one bromide is sourced from PubChem (CID 24747090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).