1-(6-isoquinolin-2-ium-1-ylhexyl)isoquinolin-2-ium diiodide

C24H26I2N2 — CID 158664073

IUPAC1-(6-isoquinolin-2-ium-1-ylhexyl)isoquinolin-2-ium diiodide
SMILES[I-].[I-].c1ccc2c(CCCCCCc3[nH+]ccc4ccccc34)[nH+]ccc2c1
InChIInChI=1S/C24H24N2.2HI/c1(3-13-23-21-11-7-5-9-19(21)15-17-25-23)2-4-14-24-22-12-8-6-10-20(22)16-18-26-24;;/h5-12,15-18H,1-4,13-14H2;2*1H
InChIKeyIDCZVTKCJOGFOB-UHFFFAOYSA-N
MW596.29 g/mol
LogP-1.03
Rot. Bonds7

About 1-(6-isoquinolin-2-ium-1-ylhexyl)isoquinolin-2-ium diiodide

1-(6-isoquinolin-2-ium-1-ylhexyl)isoquinolin-2-ium diiodide (PubChem CID 158664073) has the molecular formula C24H26I2N2 and a molecular weight of 596.29 g/mol. Its IUPAC name is 1-(6-isoquinolin-2-ium-1-ylhexyl)isoquinolin-2-ium diiodide.

Molecular Properties

Compound Name1-(6-isoquinolin-2-ium-1-ylhexyl)isoquinolin-2-ium diiodide
PubChem CID158664073
Molecular FormulaC24H26I2N2
Molecular Weight596.29 g/mol
Exact Mass596.02
IUPAC Name1-(6-isoquinolin-2-ium-1-ylhexyl)isoquinolin-2-ium diiodide
SMILES[I-].[I-].c1ccc2c(CCCCCCc3[nH+]ccc4ccccc34)[nH+]ccc2c1
InChIInChI=1S/C24H24N2.2HI/c1(3-13-23-21-11-7-5-9-19(21)15-17-25-23)2-4-14-24-22-12-8-6-10-20(22)16-18-26-24;;/h5-12,15-18H,1-4,13-14H2;2*1H
InChIKeyIDCZVTKCJOGFOB-UHFFFAOYSA-N
XLogP-1.03
TPSA28.28 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.29
LogP ≤ 5-1.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-dodecylisoquinolin-2-ium iodide
CID 69164216
1-[5-[2-(5-isoquinolin-2-ium-1-ylpentyl)phenyl]pentyl]isoquinolin-2-ium
CID 123669078
1-tetradecylisoquinolin-2-ium bromide
CID 68613784
1-ethylisoquinolin-2-ium iodide
CID 68720841
1-dodecylisoquinolin-2-ium;1-dodecylpyridin-1-ium;dibromide
CID 67593872
tert-butyl 3-isoquinolin-2-ium-1-ylpropanoate iodide
CID 159810728
1-benzylisoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139748267
9-(8-acridin-9-yloctyl)acridine
CID 10504492
molecular hydrogen;naphthalen-1-ylphosphane
CID 174185570
phenanthrene;phosphinous acid
CID 174826862
isoquinolin-2-ium-1-yl(phenyl)methanol
CID 3685467
4-anthracen-9-ylbutylphosphane
CID 155025786

Frequently Asked Questions

What is the IUPAC name of 1-(6-isoquinolin-2-ium-1-ylhexyl)isoquinolin-2-ium diiodide?
The IUPAC name of 1-(6-isoquinolin-2-ium-1-ylhexyl)isoquinolin-2-ium diiodide (CID 158664073) is 1-(6-isoquinolin-2-ium-1-ylhexyl)isoquinolin-2-ium diiodide.
What is the SMILES notation for 1-(6-isoquinolin-2-ium-1-ylhexyl)isoquinolin-2-ium diiodide?
The canonical SMILES for 1-(6-isoquinolin-2-ium-1-ylhexyl)isoquinolin-2-ium diiodide is [I-].[I-].c1ccc2c(CCCCCCc3[nH+]ccc4ccccc34)[nH+]ccc2c1.
What is the InChIKey of 1-(6-isoquinolin-2-ium-1-ylhexyl)isoquinolin-2-ium diiodide?
The InChIKey is IDCZVTKCJOGFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2.2HI/c1(3-13-23-21-11-7-5-9-19(21)15-17-25-23)2-4-14-24-22-12-8-6-10-20(22)16-18-26-24;;/h5-12,15-18H,1-4,13-14H2;2*1H.
What are the key properties of 1-(6-isoquinolin-2-ium-1-ylhexyl)isoquinolin-2-ium diiodide?
1-(6-isoquinolin-2-ium-1-ylhexyl)isoquinolin-2-ium diiodide has a molecular weight of 596.29 g/mol, XLogP of -1.03, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-isoquinolin-2-ium-1-ylhexyl)isoquinolin-2-ium diiodide is sourced from PubChem (CID 158664073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).