2-methyl-1-[3-(2-methylisoquinolin-2-ium-1-yl)propyl]isoquinolin-2-ium diiodide

C23H24I2N2 — CID 23630486

IUPAC2-methyl-1-[3-(2-methylisoquinolin-2-ium-1-yl)propyl]isoquinolin-2-ium diiodide
SMILESC[n+]1ccc2ccccc2c1CCCc1c2ccccc2cc[n+]1C.[I-].[I-]
InChIInChI=1S/C23H24N2.2HI/c1-24-16-14-18-8-3-5-10-20(18)22(24)12-7-13-23-21-11-6-4-9-19(21)15-17-25(23)2;;/h3-6,8-11,14-17H,7,12-13H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyMRIKRKPIPWSJHU-UHFFFAOYSA-L
MW582.27 g/mol
LogP-2.17
Rot. Bonds4

About 2-methyl-1-[3-(2-methylisoquinolin-2-ium-1-yl)propyl]isoquinolin-2-ium diiodide

2-methyl-1-[3-(2-methylisoquinolin-2-ium-1-yl)propyl]isoquinolin-2-ium diiodide (PubChem CID 23630486) has the molecular formula C23H24I2N2 and a molecular weight of 582.27 g/mol. Its IUPAC name is 2-methyl-1-[3-(2-methylisoquinolin-2-ium-1-yl)propyl]isoquinolin-2-ium diiodide.

Molecular Properties

Compound Name2-methyl-1-[3-(2-methylisoquinolin-2-ium-1-yl)propyl]isoquinolin-2-ium diiodide
PubChem CID23630486
Molecular FormulaC23H24I2N2
Molecular Weight582.27 g/mol
Exact Mass582.00
IUPAC Name2-methyl-1-[3-(2-methylisoquinolin-2-ium-1-yl)propyl]isoquinolin-2-ium diiodide
SMILESC[n+]1ccc2ccccc2c1CCCc1c2ccccc2cc[n+]1C.[I-].[I-]
InChIInChI=1S/C23H24N2.2HI/c1-24-16-14-18-8-3-5-10-20(18)22(24)12-7-13-23-21-11-6-4-9-19(21)15-17-25(23)2;;/h3-6,8-11,14-17H,7,12-13H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyMRIKRKPIPWSJHU-UHFFFAOYSA-L
XLogP-2.17
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.27
LogP ≤ 5-2.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'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-[3-(2-methylisoquinolin-2-ium-1-yl)propyl]isoquinolin-2-ium diiodide?
The IUPAC name of 2-methyl-1-[3-(2-methylisoquinolin-2-ium-1-yl)propyl]isoquinolin-2-ium diiodide (CID 23630486) is 2-methyl-1-[3-(2-methylisoquinolin-2-ium-1-yl)propyl]isoquinolin-2-ium diiodide.
What is the SMILES notation for 2-methyl-1-[3-(2-methylisoquinolin-2-ium-1-yl)propyl]isoquinolin-2-ium diiodide?
The canonical SMILES for 2-methyl-1-[3-(2-methylisoquinolin-2-ium-1-yl)propyl]isoquinolin-2-ium diiodide is C[n+]1ccc2ccccc2c1CCCc1c2ccccc2cc[n+]1C.[I-].[I-].
What is the InChIKey of 2-methyl-1-[3-(2-methylisoquinolin-2-ium-1-yl)propyl]isoquinolin-2-ium diiodide?
The InChIKey is MRIKRKPIPWSJHU-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H24N2.2HI/c1-24-16-14-18-8-3-5-10-20(18)22(24)12-7-13-23-21-11-6-4-9-19(21)15-17-25(23)2;;/h3-6,8-11,14-17H,7,12-13H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 2-methyl-1-[3-(2-methylisoquinolin-2-ium-1-yl)propyl]isoquinolin-2-ium diiodide?
2-methyl-1-[3-(2-methylisoquinolin-2-ium-1-yl)propyl]isoquinolin-2-ium diiodide has a molecular weight of 582.27 g/mol, XLogP of -2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(2-methylisoquinolin-2-ium-1-yl)propyl]isoquinolin-2-ium diiodide is sourced from PubChem (CID 23630486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).