2-quinolin-1-ium-1-yl-1-[4-[4-(2-quinolin-1-ium-1-ylacetyl)phenyl]phenyl]ethanone bromide

C34H26BrN2O2+ — CID 54611387

IUPAC2-quinolin-1-ium-1-yl-1-[4-[4-(2-quinolin-1-ium-1-ylacetyl)phenyl]phenyl]ethanone bromide
SMILESO=C(C[n+]1cccc2ccccc21)c1ccc(-c2ccc(C(=O)C[n+]3cccc4ccccc43)cc2)cc1.[Br-]
InChIInChI=1S/C34H26N2O2.BrH/c37-33(23-35-21-5-9-27-7-1-3-11-31(27)35)29-17-13-25(14-18-29)26-15-19-30(20-16-26)34(38)24-36-22-6-10-28-8-2-4-12-32(28)36;/h1-22H,23-24H2;1H/q+2;/p-1
InChIKeyUJSRNZGCQJRFCV-UHFFFAOYSA-M
MW574.50 g/mol
LogP3.00
Rot. Bonds7

About 2-quinolin-1-ium-1-yl-1-[4-[4-(2-quinolin-1-ium-1-ylacetyl)phenyl]phenyl]ethanone bromide

2-quinolin-1-ium-1-yl-1-[4-[4-(2-quinolin-1-ium-1-ylacetyl)phenyl]phenyl]ethanone bromide (PubChem CID 54611387) has the molecular formula C34H26BrN2O2+ and a molecular weight of 574.50 g/mol. Its IUPAC name is 2-quinolin-1-ium-1-yl-1-[4-[4-(2-quinolin-1-ium-1-ylacetyl)phenyl]phenyl]ethanone bromide.

Molecular Properties

Compound Name2-quinolin-1-ium-1-yl-1-[4-[4-(2-quinolin-1-ium-1-ylacetyl)phenyl]phenyl]ethanone bromide
PubChem CID54611387
Molecular FormulaC34H26BrN2O2+
Molecular Weight574.50 g/mol
Exact Mass573.12
IUPAC Name2-quinolin-1-ium-1-yl-1-[4-[4-(2-quinolin-1-ium-1-ylacetyl)phenyl]phenyl]ethanone bromide
SMILESO=C(C[n+]1cccc2ccccc21)c1ccc(-c2ccc(C(=O)C[n+]3cccc4ccccc43)cc2)cc1.[Br-]
InChIInChI=1S/C34H26N2O2.BrH/c37-33(23-35-21-5-9-27-7-1-3-11-31(27)35)29-17-13-25(14-18-29)26-15-19-30(20-16-26)34(38)24-36-22-6-10-28-8-2-4-12-32(28)36;/h1-22H,23-24H2;1H/q+2;/p-1
InChIKeyUJSRNZGCQJRFCV-UHFFFAOYSA-M
XLogP3.00
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.50
LogP ≤ 53.00
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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Frequently Asked Questions

What is the IUPAC name of 2-quinolin-1-ium-1-yl-1-[4-[4-(2-quinolin-1-ium-1-ylacetyl)phenyl]phenyl]ethanone bromide?
The IUPAC name of 2-quinolin-1-ium-1-yl-1-[4-[4-(2-quinolin-1-ium-1-ylacetyl)phenyl]phenyl]ethanone bromide (CID 54611387) is 2-quinolin-1-ium-1-yl-1-[4-[4-(2-quinolin-1-ium-1-ylacetyl)phenyl]phenyl]ethanone bromide.
What is the SMILES notation for 2-quinolin-1-ium-1-yl-1-[4-[4-(2-quinolin-1-ium-1-ylacetyl)phenyl]phenyl]ethanone bromide?
The canonical SMILES for 2-quinolin-1-ium-1-yl-1-[4-[4-(2-quinolin-1-ium-1-ylacetyl)phenyl]phenyl]ethanone bromide is O=C(C[n+]1cccc2ccccc21)c1ccc(-c2ccc(C(=O)C[n+]3cccc4ccccc43)cc2)cc1.[Br-].
What is the InChIKey of 2-quinolin-1-ium-1-yl-1-[4-[4-(2-quinolin-1-ium-1-ylacetyl)phenyl]phenyl]ethanone bromide?
The InChIKey is UJSRNZGCQJRFCV-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H26N2O2.BrH/c37-33(23-35-21-5-9-27-7-1-3-11-31(27)35)29-17-13-25(14-18-29)26-15-19-30(20-16-26)34(38)24-36-22-6-10-28-8-2-4-12-32(28)36;/h1-22H,23-24H2;1H/q+2;/p-1.
What are the key properties of 2-quinolin-1-ium-1-yl-1-[4-[4-(2-quinolin-1-ium-1-ylacetyl)phenyl]phenyl]ethanone bromide?
2-quinolin-1-ium-1-yl-1-[4-[4-(2-quinolin-1-ium-1-ylacetyl)phenyl]phenyl]ethanone bromide has a molecular weight of 574.50 g/mol, XLogP of 3.00, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-quinolin-1-ium-1-yl-1-[4-[4-(2-quinolin-1-ium-1-ylacetyl)phenyl]phenyl]ethanone bromide is sourced from PubChem (CID 54611387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).