2-(10-isoquinolin-2-ium-2-yldecyl)isoquinolin-2-ium dibromide

C28H34Br2N2 — CID 51346780

IUPAC2-(10-isoquinolin-2-ium-2-yldecyl)isoquinolin-2-ium dibromide
SMILES[Br-].[Br-].c1ccc2c[n+](CCCCCCCCCC[n+]3ccc4ccccc4c3)ccc2c1
InChIInChI=1S/C28H34N2.2BrH/c1(3-5-11-19-29-21-17-25-13-7-9-15-27(25)23-29)2-4-6-12-20-30-22-18-26-14-8-10-16-28(26)24-30;;/h7-10,13-18,21-24H,1-6,11-12,19-20H2;2*1H/q+2;;/p-2
InChIKeyCYGJYGBJMGYQGR-UHFFFAOYSA-L
MW558.40 g/mol
LogP0.40
Rot. Bonds11

About 2-(10-isoquinolin-2-ium-2-yldecyl)isoquinolin-2-ium dibromide

2-(10-isoquinolin-2-ium-2-yldecyl)isoquinolin-2-ium dibromide (PubChem CID 51346780) has the molecular formula C28H34Br2N2 and a molecular weight of 558.40 g/mol. Its IUPAC name is 2-(10-isoquinolin-2-ium-2-yldecyl)isoquinolin-2-ium dibromide.

Molecular Properties

Compound Name2-(10-isoquinolin-2-ium-2-yldecyl)isoquinolin-2-ium dibromide
PubChem CID51346780
Molecular FormulaC28H34Br2N2
Molecular Weight558.40 g/mol
Exact Mass556.11
IUPAC Name2-(10-isoquinolin-2-ium-2-yldecyl)isoquinolin-2-ium dibromide
SMILES[Br-].[Br-].c1ccc2c[n+](CCCCCCCCCC[n+]3ccc4ccccc4c3)ccc2c1
InChIInChI=1S/C28H34N2.2BrH/c1(3-5-11-19-29-21-17-25-13-7-9-15-27(25)23-29)2-4-6-12-20-30-22-18-26-14-8-10-16-28(26)24-30;;/h7-10,13-18,21-24H,1-6,11-12,19-20H2;2*1H/q+2;;/p-2
InChIKeyCYGJYGBJMGYQGR-UHFFFAOYSA-L
XLogP0.40
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.40
LogP ≤ 50.40
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-(10-isoquinolin-2-ium-2-yldecyl)isoquinolin-2-ium dibromide?
The IUPAC name of 2-(10-isoquinolin-2-ium-2-yldecyl)isoquinolin-2-ium dibromide (CID 51346780) is 2-(10-isoquinolin-2-ium-2-yldecyl)isoquinolin-2-ium dibromide.
What is the SMILES notation for 2-(10-isoquinolin-2-ium-2-yldecyl)isoquinolin-2-ium dibromide?
The canonical SMILES for 2-(10-isoquinolin-2-ium-2-yldecyl)isoquinolin-2-ium dibromide is [Br-].[Br-].c1ccc2c[n+](CCCCCCCCCC[n+]3ccc4ccccc4c3)ccc2c1.
What is the InChIKey of 2-(10-isoquinolin-2-ium-2-yldecyl)isoquinolin-2-ium dibromide?
The InChIKey is CYGJYGBJMGYQGR-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H34N2.2BrH/c1(3-5-11-19-29-21-17-25-13-7-9-15-27(25)23-29)2-4-6-12-20-30-22-18-26-14-8-10-16-28(26)24-30;;/h7-10,13-18,21-24H,1-6,11-12,19-20H2;2*1H/q+2;;/p-2.
What are the key properties of 2-(10-isoquinolin-2-ium-2-yldecyl)isoquinolin-2-ium dibromide?
2-(10-isoquinolin-2-ium-2-yldecyl)isoquinolin-2-ium dibromide has a molecular weight of 558.40 g/mol, XLogP of 0.40, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10-isoquinolin-2-ium-2-yldecyl)isoquinolin-2-ium dibromide is sourced from PubChem (CID 51346780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).