2-methyl-1-[5-(2-methylisoquinolin-2-ium-1-yl)pentyl]isoquinolin-2-ium diiodide

C25H28I2N2 — CID 23630490

IUPAC2-methyl-1-[5-(2-methylisoquinolin-2-ium-1-yl)pentyl]isoquinolin-2-ium diiodide
SMILESC[n+]1ccc2ccccc2c1CCCCCc1c2ccccc2cc[n+]1C.[I-].[I-]
InChIInChI=1S/C25H28N2.2HI/c1-26-18-16-20-10-6-8-12-22(20)24(26)14-4-3-5-15-25-23-13-9-7-11-21(23)17-19-27(25)2;;/h6-13,16-19H,3-5,14-15H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyQBSOAZOOTBSMBU-UHFFFAOYSA-L
MW610.32 g/mol
LogP-1.39
Rot. Bonds6

About 2-methyl-1-[5-(2-methylisoquinolin-2-ium-1-yl)pentyl]isoquinolin-2-ium diiodide

2-methyl-1-[5-(2-methylisoquinolin-2-ium-1-yl)pentyl]isoquinolin-2-ium diiodide (PubChem CID 23630490) has the molecular formula C25H28I2N2 and a molecular weight of 610.32 g/mol. Its IUPAC name is 2-methyl-1-[5-(2-methylisoquinolin-2-ium-1-yl)pentyl]isoquinolin-2-ium diiodide.

Molecular Properties

Compound Name2-methyl-1-[5-(2-methylisoquinolin-2-ium-1-yl)pentyl]isoquinolin-2-ium diiodide
PubChem CID23630490
Molecular FormulaC25H28I2N2
Molecular Weight610.32 g/mol
Exact Mass610.03
IUPAC Name2-methyl-1-[5-(2-methylisoquinolin-2-ium-1-yl)pentyl]isoquinolin-2-ium diiodide
SMILESC[n+]1ccc2ccccc2c1CCCCCc1c2ccccc2cc[n+]1C.[I-].[I-]
InChIInChI=1S/C25H28N2.2HI/c1-26-18-16-20-10-6-8-12-22(20)24(26)14-4-3-5-15-25-23-13-9-7-11-21(23)17-19-27(25)2;;/h6-13,16-19H,3-5,14-15H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyQBSOAZOOTBSMBU-UHFFFAOYSA-L
XLogP-1.39
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.32
LogP ≤ 5-1.39
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-[5-(2-methylisoquinolin-2-ium-1-yl)pentyl]isoquinolin-2-ium diiodide?
The IUPAC name of 2-methyl-1-[5-(2-methylisoquinolin-2-ium-1-yl)pentyl]isoquinolin-2-ium diiodide (CID 23630490) is 2-methyl-1-[5-(2-methylisoquinolin-2-ium-1-yl)pentyl]isoquinolin-2-ium diiodide.
What is the SMILES notation for 2-methyl-1-[5-(2-methylisoquinolin-2-ium-1-yl)pentyl]isoquinolin-2-ium diiodide?
The canonical SMILES for 2-methyl-1-[5-(2-methylisoquinolin-2-ium-1-yl)pentyl]isoquinolin-2-ium diiodide is C[n+]1ccc2ccccc2c1CCCCCc1c2ccccc2cc[n+]1C.[I-].[I-].
What is the InChIKey of 2-methyl-1-[5-(2-methylisoquinolin-2-ium-1-yl)pentyl]isoquinolin-2-ium diiodide?
The InChIKey is QBSOAZOOTBSMBU-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H28N2.2HI/c1-26-18-16-20-10-6-8-12-22(20)24(26)14-4-3-5-15-25-23-13-9-7-11-21(23)17-19-27(25)2;;/h6-13,16-19H,3-5,14-15H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 2-methyl-1-[5-(2-methylisoquinolin-2-ium-1-yl)pentyl]isoquinolin-2-ium diiodide?
2-methyl-1-[5-(2-methylisoquinolin-2-ium-1-yl)pentyl]isoquinolin-2-ium diiodide has a molecular weight of 610.32 g/mol, XLogP of -1.39, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[5-(2-methylisoquinolin-2-ium-1-yl)pentyl]isoquinolin-2-ium diiodide is sourced from PubChem (CID 23630490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).