2-(9-isoquinolin-2-ium-2-ylnonyl)isoquinolin-2-ium dibromide

C27H32Br2N2 — CID 11432727

IUPAC2-(9-isoquinolin-2-ium-2-ylnonyl)isoquinolin-2-ium dibromide
SMILES[Br-].[Br-].c1ccc2c[n+](CCCCCCCCC[n+]3ccc4ccccc4c3)ccc2c1
InChIInChI=1S/C27H32N2.2BrH/c1(2-4-10-18-28-20-16-24-12-6-8-14-26(24)22-28)3-5-11-19-29-21-17-25-13-7-9-15-27(25)23-29;;/h6-9,12-17,20-23H,1-5,10-11,18-19H2;2*1H/q+2;;/p-2
InChIKeyDGMQDIYAUICBAP-UHFFFAOYSA-L
MW544.38 g/mol
LogP0.01
Rot. Bonds10

About 2-(9-isoquinolin-2-ium-2-ylnonyl)isoquinolin-2-ium dibromide

2-(9-isoquinolin-2-ium-2-ylnonyl)isoquinolin-2-ium dibromide (PubChem CID 11432727) has the molecular formula C27H32Br2N2 and a molecular weight of 544.38 g/mol. Its IUPAC name is 2-(9-isoquinolin-2-ium-2-ylnonyl)isoquinolin-2-ium dibromide.

Molecular Properties

Compound Name2-(9-isoquinolin-2-ium-2-ylnonyl)isoquinolin-2-ium dibromide
PubChem CID11432727
Molecular FormulaC27H32Br2N2
Molecular Weight544.38 g/mol
Exact Mass542.09
IUPAC Name2-(9-isoquinolin-2-ium-2-ylnonyl)isoquinolin-2-ium dibromide
SMILES[Br-].[Br-].c1ccc2c[n+](CCCCCCCCC[n+]3ccc4ccccc4c3)ccc2c1
InChIInChI=1S/C27H32N2.2BrH/c1(2-4-10-18-28-20-16-24-12-6-8-14-26(24)22-28)3-5-11-19-29-21-17-25-13-7-9-15-27(25)23-29;;/h6-9,12-17,20-23H,1-5,10-11,18-19H2;2*1H/q+2;;/p-2
InChIKeyDGMQDIYAUICBAP-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 2-(9-isoquinolin-2-ium-2-ylnonyl)isoquinolin-2-ium dibromide?
The IUPAC name of 2-(9-isoquinolin-2-ium-2-ylnonyl)isoquinolin-2-ium dibromide (CID 11432727) is 2-(9-isoquinolin-2-ium-2-ylnonyl)isoquinolin-2-ium dibromide.
What is the SMILES notation for 2-(9-isoquinolin-2-ium-2-ylnonyl)isoquinolin-2-ium dibromide?
The canonical SMILES for 2-(9-isoquinolin-2-ium-2-ylnonyl)isoquinolin-2-ium dibromide is [Br-].[Br-].c1ccc2c[n+](CCCCCCCCC[n+]3ccc4ccccc4c3)ccc2c1.
What is the InChIKey of 2-(9-isoquinolin-2-ium-2-ylnonyl)isoquinolin-2-ium dibromide?
The InChIKey is DGMQDIYAUICBAP-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H32N2.2BrH/c1(2-4-10-18-28-20-16-24-12-6-8-14-26(24)22-28)3-5-11-19-29-21-17-25-13-7-9-15-27(25)23-29;;/h6-9,12-17,20-23H,1-5,10-11,18-19H2;2*1H/q+2;;/p-2.
What are the key properties of 2-(9-isoquinolin-2-ium-2-ylnonyl)isoquinolin-2-ium dibromide?
2-(9-isoquinolin-2-ium-2-ylnonyl)isoquinolin-2-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 2-(9-isoquinolin-2-ium-2-ylnonyl)isoquinolin-2-ium dibromide is sourced from PubChem (CID 11432727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).