1-(7-quinolin-1-ium-1-ylheptyl)quinolin-1-ium dibromide

C25H28Br2N2 — CID 54586244

IUPAC1-(7-quinolin-1-ium-1-ylheptyl)quinolin-1-ium dibromide
SMILES[Br-].[Br-].c1ccc2c(c1)ccc[n+]2CCCCCCC[n+]1cccc2ccccc21
InChIInChI=1S/C25H28N2.2BrH/c1(2-8-18-26-20-10-14-22-12-4-6-16-24(22)26)3-9-19-27-21-11-15-23-13-5-7-17-25(23)27;;/h4-7,10-17,20-21H,1-3,8-9,18-19H2;2*1H/q+2;;/p-2
InChIKeyGENQOQKDJFTHMQ-UHFFFAOYSA-L
MW516.32 g/mol
LogP-0.77
Rot. Bonds8

About 1-(7-quinolin-1-ium-1-ylheptyl)quinolin-1-ium dibromide

1-(7-quinolin-1-ium-1-ylheptyl)quinolin-1-ium dibromide (PubChem CID 54586244) has the molecular formula C25H28Br2N2 and a molecular weight of 516.32 g/mol. Its IUPAC name is 1-(7-quinolin-1-ium-1-ylheptyl)quinolin-1-ium dibromide.

Molecular Properties

Compound Name1-(7-quinolin-1-ium-1-ylheptyl)quinolin-1-ium dibromide
PubChem CID54586244
Molecular FormulaC25H28Br2N2
Molecular Weight516.32 g/mol
Exact Mass514.06
IUPAC Name1-(7-quinolin-1-ium-1-ylheptyl)quinolin-1-ium dibromide
SMILES[Br-].[Br-].c1ccc2c(c1)ccc[n+]2CCCCCCC[n+]1cccc2ccccc21
InChIInChI=1S/C25H28N2.2BrH/c1(2-8-18-26-20-10-14-22-12-4-6-16-24(22)26)3-9-19-27-21-11-15-23-13-5-7-17-25(23)27;;/h4-7,10-17,20-21H,1-3,8-9,18-19H2;2*1H/q+2;;/p-2
InChIKeyGENQOQKDJFTHMQ-UHFFFAOYSA-L
XLogP-0.77
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.32
LogP ≤ 5-0.77
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-(7-quinolin-1-ium-1-ylheptyl)quinolin-1-ium dibromide?
The IUPAC name of 1-(7-quinolin-1-ium-1-ylheptyl)quinolin-1-ium dibromide (CID 54586244) is 1-(7-quinolin-1-ium-1-ylheptyl)quinolin-1-ium dibromide.
What is the SMILES notation for 1-(7-quinolin-1-ium-1-ylheptyl)quinolin-1-ium dibromide?
The canonical SMILES for 1-(7-quinolin-1-ium-1-ylheptyl)quinolin-1-ium dibromide is [Br-].[Br-].c1ccc2c(c1)ccc[n+]2CCCCCCC[n+]1cccc2ccccc21.
What is the InChIKey of 1-(7-quinolin-1-ium-1-ylheptyl)quinolin-1-ium dibromide?
The InChIKey is GENQOQKDJFTHMQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H28N2.2BrH/c1(2-8-18-26-20-10-14-22-12-4-6-16-24(22)26)3-9-19-27-21-11-15-23-13-5-7-17-25(23)27;;/h4-7,10-17,20-21H,1-3,8-9,18-19H2;2*1H/q+2;;/p-2.
What are the key properties of 1-(7-quinolin-1-ium-1-ylheptyl)quinolin-1-ium dibromide?
1-(7-quinolin-1-ium-1-ylheptyl)quinolin-1-ium dibromide has a molecular weight of 516.32 g/mol, XLogP of -0.77, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-quinolin-1-ium-1-ylheptyl)quinolin-1-ium dibromide is sourced from PubChem (CID 54586244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).