1-phenyl-2-(3-quinolin-2-ylquinolin-1-ium-1-yl)ethanone bromide

C26H19BrN2O — CID 15353198

IUPAC1-phenyl-2-(3-quinolin-2-ylquinolin-1-ium-1-yl)ethanone bromide
SMILESO=C(C[n+]1cc(-c2ccc3ccccc3n2)cc2ccccc21)c1ccccc1.[Br-]
InChIInChI=1S/C26H19N2O.BrH/c29-26(20-9-2-1-3-10-20)18-28-17-22(16-21-11-5-7-13-25(21)28)24-15-14-19-8-4-6-12-23(19)27-24;/h1-17H,18H2;1H/q+1;/p-1
InChIKeyGDQGEPVZJQYCGX-UHFFFAOYSA-M
MW455.36 g/mol
LogP2.23
Rot. Bonds4

About 1-phenyl-2-(3-quinolin-2-ylquinolin-1-ium-1-yl)ethanone bromide

1-phenyl-2-(3-quinolin-2-ylquinolin-1-ium-1-yl)ethanone bromide (PubChem CID 15353198) has the molecular formula C26H19BrN2O and a molecular weight of 455.36 g/mol. Its IUPAC name is 1-phenyl-2-(3-quinolin-2-ylquinolin-1-ium-1-yl)ethanone bromide.

Molecular Properties

Compound Name1-phenyl-2-(3-quinolin-2-ylquinolin-1-ium-1-yl)ethanone bromide
PubChem CID15353198
Molecular FormulaC26H19BrN2O
Molecular Weight455.36 g/mol
Exact Mass454.07
IUPAC Name1-phenyl-2-(3-quinolin-2-ylquinolin-1-ium-1-yl)ethanone bromide
SMILESO=C(C[n+]1cc(-c2ccc3ccccc3n2)cc2ccccc21)c1ccccc1.[Br-]
InChIInChI=1S/C26H19N2O.BrH/c29-26(20-9-2-1-3-10-20)18-28-17-22(16-21-11-5-7-13-25(21)28)24-15-14-19-8-4-6-12-23(19)27-24;/h1-17H,18H2;1H/q+1;/p-1
InChIKeyGDQGEPVZJQYCGX-UHFFFAOYSA-M
XLogP2.23
TPSA33.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.36
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-phenanthridin-5-ium-5-yl-1-phenylethanone bromide
CID 11948764
1-phenacylquinolin-1-ium-6-carboxylic acid
CID 139741398
3-quinolin-2-ylbenzohydrazide
CID 174752965
2-quinolin-2-ylquinoline-6-carboxylic acid
CID 177243847
1-phenyl-2-(1-phenylisoquinolin-2-ium-2-yl)ethanone
CID 139740129
1-phenacylquinolin-1-ium-3-carboxamide;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139743072
2-(7-quinolin-2-ylnaphthalen-2-yl)quinoline
CID 176883836
iridium;tris(2-phenylquinoline)
CID 122129463
1-(4-quinolin-2-ylphenyl)ethanone
CID 39226651
2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]quinoline
CID 176588455
2-(3-bromoquinolin-1-ium-1-yl)-1-(3,4-dihydroxyphenyl)ethanone chloride
CID 21144185
2,4-diphenyl-6-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3,5-triazine;2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]quinoline
CID 160919258

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-(3-quinolin-2-ylquinolin-1-ium-1-yl)ethanone bromide?
The IUPAC name of 1-phenyl-2-(3-quinolin-2-ylquinolin-1-ium-1-yl)ethanone bromide (CID 15353198) is 1-phenyl-2-(3-quinolin-2-ylquinolin-1-ium-1-yl)ethanone bromide.
What is the SMILES notation for 1-phenyl-2-(3-quinolin-2-ylquinolin-1-ium-1-yl)ethanone bromide?
The canonical SMILES for 1-phenyl-2-(3-quinolin-2-ylquinolin-1-ium-1-yl)ethanone bromide is O=C(C[n+]1cc(-c2ccc3ccccc3n2)cc2ccccc21)c1ccccc1.[Br-].
What is the InChIKey of 1-phenyl-2-(3-quinolin-2-ylquinolin-1-ium-1-yl)ethanone bromide?
The InChIKey is GDQGEPVZJQYCGX-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H19N2O.BrH/c29-26(20-9-2-1-3-10-20)18-28-17-22(16-21-11-5-7-13-25(21)28)24-15-14-19-8-4-6-12-23(19)27-24;/h1-17H,18H2;1H/q+1;/p-1.
What are the key properties of 1-phenyl-2-(3-quinolin-2-ylquinolin-1-ium-1-yl)ethanone bromide?
1-phenyl-2-(3-quinolin-2-ylquinolin-1-ium-1-yl)ethanone bromide has a molecular weight of 455.36 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-(3-quinolin-2-ylquinolin-1-ium-1-yl)ethanone bromide is sourced from PubChem (CID 15353198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).