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

C28H26I2N2 — CID 23630694

IUPAC2-methyl-1-[[3-[(2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]isoquinolin-2-ium diiodide
SMILESC[n+]1ccc2ccccc2c1Cc1cccc(Cc2c3ccccc3cc[n+]2C)c1.[I-].[I-]
InChIInChI=1S/C28H26N2.2HI/c1-29-16-14-23-10-3-5-12-25(23)27(29)19-21-8-7-9-22(18-21)20-28-26-13-6-4-11-24(26)15-17-30(28)2;;/h3-18H,19-20H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyVQJOVEPTUOWNNK-UHFFFAOYSA-L
MW644.34 g/mol
LogP-1.17
Rot. Bonds4

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

2-methyl-1-[[3-[(2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]isoquinolin-2-ium diiodide (PubChem CID 23630694) has the molecular formula C28H26I2N2 and a molecular weight of 644.34 g/mol. Its IUPAC name is 2-methyl-1-[[3-[(2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]isoquinolin-2-ium diiodide.

Molecular Properties

Compound Name2-methyl-1-[[3-[(2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]isoquinolin-2-ium diiodide
PubChem CID23630694
Molecular FormulaC28H26I2N2
Molecular Weight644.34 g/mol
Exact Mass644.02
IUPAC Name2-methyl-1-[[3-[(2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]isoquinolin-2-ium diiodide
SMILESC[n+]1ccc2ccccc2c1Cc1cccc(Cc2c3ccccc3cc[n+]2C)c1.[I-].[I-]
InChIInChI=1S/C28H26N2.2HI/c1-29-16-14-23-10-3-5-12-25(23)27(29)19-21-8-7-9-22(18-21)20-28-26-13-6-4-11-24(26)15-17-30(28)2;;/h3-18H,19-20H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyVQJOVEPTUOWNNK-UHFFFAOYSA-L
XLogP-1.17
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.34
LogP ≤ 5-1.17
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)methyl]phenyl]methyl]isoquinolin-2-ium diiodide?
The IUPAC name of 2-methyl-1-[[3-[(2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]isoquinolin-2-ium diiodide (CID 23630694) is 2-methyl-1-[[3-[(2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]isoquinolin-2-ium diiodide.
What is the SMILES notation for 2-methyl-1-[[3-[(2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]isoquinolin-2-ium diiodide?
The canonical SMILES for 2-methyl-1-[[3-[(2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]isoquinolin-2-ium diiodide is C[n+]1ccc2ccccc2c1Cc1cccc(Cc2c3ccccc3cc[n+]2C)c1.[I-].[I-].
What is the InChIKey of 2-methyl-1-[[3-[(2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]isoquinolin-2-ium diiodide?
The InChIKey is VQJOVEPTUOWNNK-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H26N2.2HI/c1-29-16-14-23-10-3-5-12-25(23)27(29)19-21-8-7-9-22(18-21)20-28-26-13-6-4-11-24(26)15-17-30(28)2;;/h3-18H,19-20H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 2-methyl-1-[[3-[(2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]isoquinolin-2-ium diiodide?
2-methyl-1-[[3-[(2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]isoquinolin-2-ium diiodide has a molecular weight of 644.34 g/mol, XLogP of -1.17, 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)methyl]phenyl]methyl]isoquinolin-2-ium diiodide is sourced from PubChem (CID 23630694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).