2-methyl-1-[4-(2-methylisoquinolin-2-ium-1-yl)butyl]isoquinolin-2-ium diiodide

C24H26I2N2 — CID 23630488

IUPAC2-methyl-1-[4-(2-methylisoquinolin-2-ium-1-yl)butyl]isoquinolin-2-ium diiodide
SMILESC[n+]1ccc2ccccc2c1CCCCc1c2ccccc2cc[n+]1C.[I-].[I-]
InChIInChI=1S/C24H26N2.2HI/c1-25-17-15-19-9-3-5-11-21(19)23(25)13-7-8-14-24-22-12-6-4-10-20(22)16-18-26(24)2;;/h3-6,9-12,15-18H,7-8,13-14H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyWJQZHZDHCVNMRC-UHFFFAOYSA-L
MW596.29 g/mol
LogP-1.78
Rot. Bonds5

About 2-methyl-1-[4-(2-methylisoquinolin-2-ium-1-yl)butyl]isoquinolin-2-ium diiodide

2-methyl-1-[4-(2-methylisoquinolin-2-ium-1-yl)butyl]isoquinolin-2-ium diiodide (PubChem CID 23630488) has the molecular formula C24H26I2N2 and a molecular weight of 596.29 g/mol. Its IUPAC name is 2-methyl-1-[4-(2-methylisoquinolin-2-ium-1-yl)butyl]isoquinolin-2-ium diiodide.

Molecular Properties

Compound Name2-methyl-1-[4-(2-methylisoquinolin-2-ium-1-yl)butyl]isoquinolin-2-ium diiodide
PubChem CID23630488
Molecular FormulaC24H26I2N2
Molecular Weight596.29 g/mol
Exact Mass596.02
IUPAC Name2-methyl-1-[4-(2-methylisoquinolin-2-ium-1-yl)butyl]isoquinolin-2-ium diiodide
SMILESC[n+]1ccc2ccccc2c1CCCCc1c2ccccc2cc[n+]1C.[I-].[I-]
InChIInChI=1S/C24H26N2.2HI/c1-25-17-15-19-9-3-5-11-21(19)23(25)13-7-8-14-24-22-12-6-4-10-20(22)16-18-26(24)2;;/h3-6,9-12,15-18H,7-8,13-14H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyWJQZHZDHCVNMRC-UHFFFAOYSA-L
XLogP-1.78
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.29
LogP ≤ 5-1.78
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(2-methylisoquinolin-2-ium-1-yl)butyl]isoquinolin-2-ium diiodide?
The IUPAC name of 2-methyl-1-[4-(2-methylisoquinolin-2-ium-1-yl)butyl]isoquinolin-2-ium diiodide (CID 23630488) is 2-methyl-1-[4-(2-methylisoquinolin-2-ium-1-yl)butyl]isoquinolin-2-ium diiodide.
What is the SMILES notation for 2-methyl-1-[4-(2-methylisoquinolin-2-ium-1-yl)butyl]isoquinolin-2-ium diiodide?
The canonical SMILES for 2-methyl-1-[4-(2-methylisoquinolin-2-ium-1-yl)butyl]isoquinolin-2-ium diiodide is C[n+]1ccc2ccccc2c1CCCCc1c2ccccc2cc[n+]1C.[I-].[I-].
What is the InChIKey of 2-methyl-1-[4-(2-methylisoquinolin-2-ium-1-yl)butyl]isoquinolin-2-ium diiodide?
The InChIKey is WJQZHZDHCVNMRC-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H26N2.2HI/c1-25-17-15-19-9-3-5-11-21(19)23(25)13-7-8-14-24-22-12-6-4-10-20(22)16-18-26(24)2;;/h3-6,9-12,15-18H,7-8,13-14H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 2-methyl-1-[4-(2-methylisoquinolin-2-ium-1-yl)butyl]isoquinolin-2-ium diiodide?
2-methyl-1-[4-(2-methylisoquinolin-2-ium-1-yl)butyl]isoquinolin-2-ium diiodide has a molecular weight of 596.29 g/mol, XLogP of -1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(2-methylisoquinolin-2-ium-1-yl)butyl]isoquinolin-2-ium diiodide is sourced from PubChem (CID 23630488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).