2-(6-Isoquinolin-2-ium-2-ylhexyl)isoquinolin-2-ium dibromide

C24H26Br2N2 — CID 53326729

IUPAC2-(6-isoquinolin-2-ium-2-ylhexyl)isoquinolin-2-ium dibromide
SMILESC1=CC=C2C=[N+](C=CC2=C1)CCCCCC[N+]3=CC4=CC=CC=C4C=C3.[Br-].[Br-]
InChIInChI=1S/C24H26N2.2BrH/c1(7-15-25-17-13-21-9-3-5-11-23(21)19-25)2-8-16-26-18-14-22-10-4-6-12-24(22)20-26;;/h3-6,9-14,17-20H,1-2,7-8,15-16H2;2*1H/q+2;;/p-2
InChIKeyYWDXOTKNBKJKMH-UHFFFAOYSA-L
MW502.30 g/mol
LogP—
Rot. Bonds7

About 2-(6-Isoquinolin-2-ium-2-ylhexyl)isoquinolin-2-ium dibromide

2-(6-Isoquinolin-2-ium-2-ylhexyl)isoquinolin-2-ium dibromide (PubChem CID 53326729) has the molecular formula C24H26Br2N2 and a molecular weight of 502.30 g/mol. Its IUPAC name is 2-(6-isoquinolin-2-ium-2-ylhexyl)isoquinolin-2-ium dibromide.

Molecular Properties

Compound Name2-(6-Isoquinolin-2-ium-2-ylhexyl)isoquinolin-2-ium dibromide
PubChem CID53326729
Molecular FormulaC24H26Br2N2
Molecular Weight502.30 g/mol
Exact Mass502.04
IUPAC Name2-(6-isoquinolin-2-ium-2-ylhexyl)isoquinolin-2-ium dibromide
SMILESC1=CC=C2C=[N+](C=CC2=C1)CCCCCC[N+]3=CC4=CC=CC=C4C=C3.[Br-].[Br-]
InChIInChI=1S/C24H26N2.2BrH/c1(7-15-25-17-13-21-9-3-5-11-23(21)19-25)2-8-16-26-18-14-22-10-4-6-12-24(22)20-26;;/h3-6,9-14,17-20H,1-2,7-8,15-16H2;2*1H/q+2;;/p-2
InChIKeyYWDXOTKNBKJKMH-UHFFFAOYSA-L
XLogP—
TPSA7.80 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity371

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(6-Isoquinolin-2-ium-2-ylhexyl)isoquinolin-2-ium dibromide?
The IUPAC name of 2-(6-Isoquinolin-2-ium-2-ylhexyl)isoquinolin-2-ium dibromide (CID 53326729) is 2-(6-isoquinolin-2-ium-2-ylhexyl)isoquinolin-2-ium dibromide.
What is the SMILES notation for 2-(6-Isoquinolin-2-ium-2-ylhexyl)isoquinolin-2-ium dibromide?
The canonical SMILES for 2-(6-Isoquinolin-2-ium-2-ylhexyl)isoquinolin-2-ium dibromide is C1=CC=C2C=[N+](C=CC2=C1)CCCCCC[N+]3=CC4=CC=CC=C4C=C3.[Br-].[Br-].
What is the InChIKey of 2-(6-Isoquinolin-2-ium-2-ylhexyl)isoquinolin-2-ium dibromide?
The InChIKey is YWDXOTKNBKJKMH-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H26N2.2BrH/c1(7-15-25-17-13-21-9-3-5-11-23(21)19-25)2-8-16-26-18-14-22-10-4-6-12-24(22)20-26;;/h3-6,9-14,17-20H,1-2,7-8,15-16H2;2*1H/q+2;;/p-2.
What are the key properties of 2-(6-Isoquinolin-2-ium-2-ylhexyl)isoquinolin-2-ium dibromide?
2-(6-Isoquinolin-2-ium-2-ylhexyl)isoquinolin-2-ium dibromide has a molecular weight of 502.30 g/mol, XLogP of not available, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-Isoquinolin-2-ium-2-ylhexyl)isoquinolin-2-ium dibromide is sourced from PubChem (CID 53326729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).