1-(6-quinolin-1-ium-1-ylhexyl)quinolin-1-ium dibromide

C24H26Br2N2 — CID 46231880

IUPAC1-(6-quinolin-1-ium-1-ylhexyl)quinolin-1-ium dibromide
SMILES[Br-].[Br-].c1ccc2c(c1)ccc[n+]2CCCCCC[n+]1cccc2ccccc21
InChIInChI=1S/C24H26N2.2BrH/c1(7-17-25-19-9-13-21-11-3-5-15-23(21)25)2-8-18-26-20-10-14-22-12-4-6-16-24(22)26;;/h3-6,9-16,19-20H,1-2,7-8,17-18H2;2*1H/q+2;;/p-2
InChIKeyBQBQXOPFEOSWPV-UHFFFAOYSA-L
MW502.29 g/mol
LogP-1.16
Rot. Bonds7

About 1-(6-quinolin-1-ium-1-ylhexyl)quinolin-1-ium dibromide

1-(6-quinolin-1-ium-1-ylhexyl)quinolin-1-ium dibromide (PubChem CID 46231880) has the molecular formula C24H26Br2N2 and a molecular weight of 502.29 g/mol. Its IUPAC name is 1-(6-quinolin-1-ium-1-ylhexyl)quinolin-1-ium dibromide.

Molecular Properties

Compound Name1-(6-quinolin-1-ium-1-ylhexyl)quinolin-1-ium dibromide
PubChem CID46231880
Molecular FormulaC24H26Br2N2
Molecular Weight502.29 g/mol
Exact Mass500.05
IUPAC Name1-(6-quinolin-1-ium-1-ylhexyl)quinolin-1-ium dibromide
SMILES[Br-].[Br-].c1ccc2c(c1)ccc[n+]2CCCCCC[n+]1cccc2ccccc21
InChIInChI=1S/C24H26N2.2BrH/c1(7-17-25-19-9-13-21-11-3-5-15-23(21)25)2-8-18-26-20-10-14-22-12-4-6-16-24(22)26;;/h3-6,9-16,19-20H,1-2,7-8,17-18H2;2*1H/q+2;;/p-2
InChIKeyBQBQXOPFEOSWPV-UHFFFAOYSA-L
XLogP-1.16
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.29
LogP ≤ 5-1.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(6-quinolin-1-ium-1-ylhexyl)quinolin-1-ium dibromide?
The IUPAC name of 1-(6-quinolin-1-ium-1-ylhexyl)quinolin-1-ium dibromide (CID 46231880) is 1-(6-quinolin-1-ium-1-ylhexyl)quinolin-1-ium dibromide.
What is the SMILES notation for 1-(6-quinolin-1-ium-1-ylhexyl)quinolin-1-ium dibromide?
The canonical SMILES for 1-(6-quinolin-1-ium-1-ylhexyl)quinolin-1-ium dibromide is [Br-].[Br-].c1ccc2c(c1)ccc[n+]2CCCCCC[n+]1cccc2ccccc21.
What is the InChIKey of 1-(6-quinolin-1-ium-1-ylhexyl)quinolin-1-ium dibromide?
The InChIKey is BQBQXOPFEOSWPV-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H26N2.2BrH/c1(7-17-25-19-9-13-21-11-3-5-15-23(21)25)2-8-18-26-20-10-14-22-12-4-6-16-24(22)26;;/h3-6,9-16,19-20H,1-2,7-8,17-18H2;2*1H/q+2;;/p-2.
What are the key properties of 1-(6-quinolin-1-ium-1-ylhexyl)quinolin-1-ium dibromide?
1-(6-quinolin-1-ium-1-ylhexyl)quinolin-1-ium dibromide has a molecular weight of 502.29 g/mol, XLogP of -1.16, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-quinolin-1-ium-1-ylhexyl)quinolin-1-ium dibromide is sourced from PubChem (CID 46231880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).