4-[2-[4-[2-methoxy-5-[2-(1-methylpyridin-1-ium-4-yl)ethyl]phenoxy]phenyl]ethyl]-1-methylpyridin-1-ium diiodide

C29H32I2N2O2 — CID 46735421

About 4-[2-[4-[2-methoxy-5-[2-(1-methylpyridin-1-ium-4-yl)ethyl]phenoxy]phenyl]ethyl]-1-methylpyridin-1-ium diiodide

4-[2-[4-[2-methoxy-5-[2-(1-methylpyridin-1-ium-4-yl)ethyl]phenoxy]phenyl]ethyl]-1-methylpyridin-1-ium diiodide (PubChem CID 46735421) has the molecular formula C29H32I2N2O2 and a molecular weight of 694.40 g/mol. Its IUPAC name is 4-[2-[4-[2-methoxy-5-[2-(1-methylpyridin-1-ium-4-yl)ethyl]phenoxy]phenyl]ethyl]-1-methylpyridin-1-ium diiodide.

Molecular Properties

• Compound Name: 4-[2-[4-[2-methoxy-5-[2-(1-methylpyridin-1-ium-4-yl)ethyl]phenoxy]phenyl]ethyl]-1-methylpyridin-1-ium diiodide
• PubChem CID: 46735421
• Molecular Formula: C29H32I2N2O2
• Molecular Weight: 694.40 g/mol
• Exact Mass: 694.06
• IUPAC Name: 4-[2-[4-[2-methoxy-5-[2-(1-methylpyridin-1-ium-4-yl)ethyl]phenoxy]phenyl]ethyl]-1-methylpyridin-1-ium diiodide
• SMILES: COc1ccc(CCc2cc[n+](C)cc2)cc1Oc1ccc(CCc2cc[n+](C)cc2)cc1.[I-].[I-]
• InChI: InChI=1S/C29H32N2O2.2HI/c1-30-18-14-24(15-19-30)5-4-23-8-11-27(12-9-23)33-29-22-26(10-13-28(29)32-3)7-6-25-16-20-31(2)21-17-25;;/h8-22H,4-7H2,1-3H3;2*1H/q+2;;/p-2
• InChIKey: SPRQUPWPPAQLTJ-UHFFFAOYSA-L
• XLogP: -1.29
• TPSA: 26.22 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	694.40
LogP ≤ 5	-1.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2-methoxy-5-[2-(1-methylpyridin-1-ium-4-yl)ethyl]phenoxy]phenyl]ethyl]-1-methylpyridin-1-ium diiodide?

The IUPAC name of 4-[2-[4-[2-methoxy-5-[2-(1-methylpyridin-1-ium-4-yl)ethyl]phenoxy]phenyl]ethyl]-1-methylpyridin-1-ium diiodide (CID 46735421) is 4-[2-[4-[2-methoxy-5-[2-(1-methylpyridin-1-ium-4-yl)ethyl]phenoxy]phenyl]ethyl]-1-methylpyridin-1-ium diiodide.

What is the SMILES notation for 4-[2-[4-[2-methoxy-5-[2-(1-methylpyridin-1-ium-4-yl)ethyl]phenoxy]phenyl]ethyl]-1-methylpyridin-1-ium diiodide?

The canonical SMILES for 4-[2-[4-[2-methoxy-5-[2-(1-methylpyridin-1-ium-4-yl)ethyl]phenoxy]phenyl]ethyl]-1-methylpyridin-1-ium diiodide is COc1ccc(CCc2cc[n+](C)cc2)cc1Oc1ccc(CCc2cc[n+](C)cc2)cc1.[I-].[I-].

What is the InChIKey of 4-[2-[4-[2-methoxy-5-[2-(1-methylpyridin-1-ium-4-yl)ethyl]phenoxy]phenyl]ethyl]-1-methylpyridin-1-ium diiodide?

The InChIKey is SPRQUPWPPAQLTJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H32N2O2.2HI/c1-30-18-14-24(15-19-30)5-4-23-8-11-27(12-9-23)33-29-22-26(10-13-28(29)32-3)7-6-25-16-20-31(2)21-17-25;;/h8-22H,4-7H2,1-3H3;2*1H/q+2;;/p-2.

What are the key properties of 4-[2-[4-[2-methoxy-5-[2-(1-methylpyridin-1-ium-4-yl)ethyl]phenoxy]phenyl]ethyl]-1-methylpyridin-1-ium diiodide?

4-[2-[4-[2-methoxy-5-[2-(1-methylpyridin-1-ium-4-yl)ethyl]phenoxy]phenyl]ethyl]-1-methylpyridin-1-ium diiodide has a molecular weight of 694.40 g/mol, XLogP of -1.29, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[2-methoxy-5-[2-(1-methylpyridin-1-ium-4-yl)ethyl]phenoxy]phenyl]ethyl]-1-methylpyridin-1-ium diiodide is sourced from PubChem (CID 46735421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).