1-(9-quinolin-1-ium-1-ylnonyl)quinolin-1-ium dibromide

C27H32Br2N2 — CID 11364765

IUPAC1-(9-quinolin-1-ium-1-ylnonyl)quinolin-1-ium dibromide
SMILES[Br-].[Br-].c1ccc2c(c1)ccc[n+]2CCCCCCCCC[n+]1cccc2ccccc21
InChIInChI=1S/C27H32N2.2BrH/c1(2-4-10-20-28-22-12-16-24-14-6-8-18-26(24)28)3-5-11-21-29-23-13-17-25-15-7-9-19-27(25)29;;/h6-9,12-19,22-23H,1-5,10-11,20-21H2;2*1H/q+2;;/p-2
InChIKeyMELXFZCPTHLTNJ-UHFFFAOYSA-L
MW544.38 g/mol
LogP0.01
Rot. Bonds10

About 1-(9-quinolin-1-ium-1-ylnonyl)quinolin-1-ium dibromide

1-(9-quinolin-1-ium-1-ylnonyl)quinolin-1-ium dibromide (PubChem CID 11364765) has the molecular formula C27H32Br2N2 and a molecular weight of 544.38 g/mol. Its IUPAC name is 1-(9-quinolin-1-ium-1-ylnonyl)quinolin-1-ium dibromide.

Molecular Properties

Compound Name1-(9-quinolin-1-ium-1-ylnonyl)quinolin-1-ium dibromide
PubChem CID11364765
Molecular FormulaC27H32Br2N2
Molecular Weight544.38 g/mol
Exact Mass542.09
IUPAC Name1-(9-quinolin-1-ium-1-ylnonyl)quinolin-1-ium dibromide
SMILES[Br-].[Br-].c1ccc2c(c1)ccc[n+]2CCCCCCCCC[n+]1cccc2ccccc21
InChIInChI=1S/C27H32N2.2BrH/c1(2-4-10-20-28-22-12-16-24-14-6-8-18-26(24)28)3-5-11-21-29-23-13-17-25-15-7-9-19-27(25)29;;/h6-9,12-19,22-23H,1-5,10-11,20-21H2;2*1H/q+2;;/p-2
InChIKeyMELXFZCPTHLTNJ-UHFFFAOYSA-L
XLogP0.01
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.38
LogP ≤ 50.01
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-(9-quinolin-1-ium-1-ylnonyl)quinolin-1-ium dibromide?
The IUPAC name of 1-(9-quinolin-1-ium-1-ylnonyl)quinolin-1-ium dibromide (CID 11364765) is 1-(9-quinolin-1-ium-1-ylnonyl)quinolin-1-ium dibromide.
What is the SMILES notation for 1-(9-quinolin-1-ium-1-ylnonyl)quinolin-1-ium dibromide?
The canonical SMILES for 1-(9-quinolin-1-ium-1-ylnonyl)quinolin-1-ium dibromide is [Br-].[Br-].c1ccc2c(c1)ccc[n+]2CCCCCCCCC[n+]1cccc2ccccc21.
What is the InChIKey of 1-(9-quinolin-1-ium-1-ylnonyl)quinolin-1-ium dibromide?
The InChIKey is MELXFZCPTHLTNJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H32N2.2BrH/c1(2-4-10-20-28-22-12-16-24-14-6-8-18-26(24)28)3-5-11-21-29-23-13-17-25-15-7-9-19-27(25)29;;/h6-9,12-19,22-23H,1-5,10-11,20-21H2;2*1H/q+2;;/p-2.
What are the key properties of 1-(9-quinolin-1-ium-1-ylnonyl)quinolin-1-ium dibromide?
1-(9-quinolin-1-ium-1-ylnonyl)quinolin-1-ium dibromide has a molecular weight of 544.38 g/mol, XLogP of 0.01, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-quinolin-1-ium-1-ylnonyl)quinolin-1-ium dibromide is sourced from PubChem (CID 11364765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).