2-(12-isoquinolin-2-ium-2-yldodecyl)isoquinolin-2-ium dibromide

C30H38Br2N2 — CID 11786613

IUPAC2-(12-isoquinolin-2-ium-2-yldodecyl)isoquinolin-2-ium dibromide
SMILES[Br-].[Br-].c1ccc2c[n+](CCCCCCCCCCCC[n+]3ccc4ccccc4c3)ccc2c1
InChIInChI=1S/C30H38N2.2BrH/c1(3-5-7-13-21-31-23-19-27-15-9-11-17-29(27)25-31)2-4-6-8-14-22-32-24-20-28-16-10-12-18-30(28)26-32;;/h9-12,15-20,23-26H,1-8,13-14,21-22H2;2*1H/q+2;;/p-2
InChIKeyLGGXXHMJIVFCHF-UHFFFAOYSA-L
MW586.46 g/mol
LogP1.18
Rot. Bonds13

About 2-(12-isoquinolin-2-ium-2-yldodecyl)isoquinolin-2-ium dibromide

2-(12-isoquinolin-2-ium-2-yldodecyl)isoquinolin-2-ium dibromide (PubChem CID 11786613) has the molecular formula C30H38Br2N2 and a molecular weight of 586.46 g/mol. Its IUPAC name is 2-(12-isoquinolin-2-ium-2-yldodecyl)isoquinolin-2-ium dibromide.

Molecular Properties

Compound Name2-(12-isoquinolin-2-ium-2-yldodecyl)isoquinolin-2-ium dibromide
PubChem CID11786613
Molecular FormulaC30H38Br2N2
Molecular Weight586.46 g/mol
Exact Mass584.14
IUPAC Name2-(12-isoquinolin-2-ium-2-yldodecyl)isoquinolin-2-ium dibromide
SMILES[Br-].[Br-].c1ccc2c[n+](CCCCCCCCCCCC[n+]3ccc4ccccc4c3)ccc2c1
InChIInChI=1S/C30H38N2.2BrH/c1(3-5-7-13-21-31-23-19-27-15-9-11-17-29(27)25-31)2-4-6-8-14-22-32-24-20-28-16-10-12-18-30(28)26-32;;/h9-12,15-20,23-26H,1-8,13-14,21-22H2;2*1H/q+2;;/p-2
InChIKeyLGGXXHMJIVFCHF-UHFFFAOYSA-L
XLogP1.18
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.46
LogP ≤ 51.18
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-(12-isoquinolin-2-ium-2-yldodecyl)isoquinolin-2-ium dibromide?
The IUPAC name of 2-(12-isoquinolin-2-ium-2-yldodecyl)isoquinolin-2-ium dibromide (CID 11786613) is 2-(12-isoquinolin-2-ium-2-yldodecyl)isoquinolin-2-ium dibromide.
What is the SMILES notation for 2-(12-isoquinolin-2-ium-2-yldodecyl)isoquinolin-2-ium dibromide?
The canonical SMILES for 2-(12-isoquinolin-2-ium-2-yldodecyl)isoquinolin-2-ium dibromide is [Br-].[Br-].c1ccc2c[n+](CCCCCCCCCCCC[n+]3ccc4ccccc4c3)ccc2c1.
What is the InChIKey of 2-(12-isoquinolin-2-ium-2-yldodecyl)isoquinolin-2-ium dibromide?
The InChIKey is LGGXXHMJIVFCHF-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H38N2.2BrH/c1(3-5-7-13-21-31-23-19-27-15-9-11-17-29(27)25-31)2-4-6-8-14-22-32-24-20-28-16-10-12-18-30(28)26-32;;/h9-12,15-20,23-26H,1-8,13-14,21-22H2;2*1H/q+2;;/p-2.
What are the key properties of 2-(12-isoquinolin-2-ium-2-yldodecyl)isoquinolin-2-ium dibromide?
2-(12-isoquinolin-2-ium-2-yldodecyl)isoquinolin-2-ium dibromide has a molecular weight of 586.46 g/mol, XLogP of 1.18, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(12-isoquinolin-2-ium-2-yldodecyl)isoquinolin-2-ium dibromide is sourced from PubChem (CID 11786613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).