2-[4-[(2E,4E)-4-[4-[2-[diethyl(methyl)azaniumyl]ethoxy]phenyl]hexa-2,4-dien-3-yl]phenoxy]ethyl-diethyl-methylazanium

C32H50N2O2+2 — CID 24833143

About 2-[4-[(2E,4E)-4-[4-[2-[diethyl(methyl)azaniumyl]ethoxy]phenyl]hexa-2,4-dien-3-yl]phenoxy]ethyl-diethyl-methylazanium

2-[4-[(2E,4E)-4-[4-[2-[diethyl(methyl)azaniumyl]ethoxy]phenyl]hexa-2,4-dien-3-yl]phenoxy]ethyl-diethyl-methylazanium (PubChem CID 24833143) has the molecular formula C32H50N2O2+2 and a molecular weight of 494.76 g/mol. Its IUPAC name is 2-[4-[(2E,4E)-4-[4-[2-[diethyl(methyl)azaniumyl]ethoxy]phenyl]hexa-2,4-dien-3-yl]phenoxy]ethyl-diethyl-methylazanium.

Molecular Properties

• Compound Name: 2-[4-[(2E,4E)-4-[4-[2-[diethyl(methyl)azaniumyl]ethoxy]phenyl]hexa-2,4-dien-3-yl]phenoxy]ethyl-diethyl-methylazanium
• PubChem CID: 24833143
• Molecular Formula: C32H50N2O2+2
• Molecular Weight: 494.76 g/mol
• Exact Mass: 494.39
• IUPAC Name: 2-[4-[(2E,4E)-4-[4-[2-[diethyl(methyl)azaniumyl]ethoxy]phenyl]hexa-2,4-dien-3-yl]phenoxy]ethyl-diethyl-methylazanium
• SMILES: C/C=C(C(=C/C)/c1ccc(OCC[N+](C)(CC)CC)cc1)\c1ccc(OCC[N+](C)(CC)CC)cc1
• InChI: InChI=1S/C32H50N2O2/c1-9-31(27-15-19-29(20-16-27)35-25-23-33(7,11-3)12-4)32(10-2)28-17-21-30(22-18-28)36-26-24-34(8,13-5)14-6/h9-10,15-22H,11-14,23-26H2,1-8H3/q+2/b31-9+,32-10+
• InChIKey: AHWIIVWIIUMKLR-BQVZVJNFSA-N
• XLogP: 6.92
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.76
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2E,4E)-4-[4-[2-[diethyl(methyl)azaniumyl]ethoxy]phenyl]hexa-2,4-dien-3-yl]phenoxy]ethyl-diethyl-methylazanium?

The IUPAC name of 2-[4-[(2E,4E)-4-[4-[2-[diethyl(methyl)azaniumyl]ethoxy]phenyl]hexa-2,4-dien-3-yl]phenoxy]ethyl-diethyl-methylazanium (CID 24833143) is 2-[4-[(2E,4E)-4-[4-[2-[diethyl(methyl)azaniumyl]ethoxy]phenyl]hexa-2,4-dien-3-yl]phenoxy]ethyl-diethyl-methylazanium.

What is the SMILES notation for 2-[4-[(2E,4E)-4-[4-[2-[diethyl(methyl)azaniumyl]ethoxy]phenyl]hexa-2,4-dien-3-yl]phenoxy]ethyl-diethyl-methylazanium?

The canonical SMILES for 2-[4-[(2E,4E)-4-[4-[2-[diethyl(methyl)azaniumyl]ethoxy]phenyl]hexa-2,4-dien-3-yl]phenoxy]ethyl-diethyl-methylazanium is C/C=C(C(=C/C)/c1ccc(OCC[N+](C)(CC)CC)cc1)\c1ccc(OCC[N+](C)(CC)CC)cc1.

What is the InChIKey of 2-[4-[(2E,4E)-4-[4-[2-[diethyl(methyl)azaniumyl]ethoxy]phenyl]hexa-2,4-dien-3-yl]phenoxy]ethyl-diethyl-methylazanium?

The InChIKey is AHWIIVWIIUMKLR-BQVZVJNFSA-N. The full InChI is InChI=1S/C32H50N2O2/c1-9-31(27-15-19-29(20-16-27)35-25-23-33(7,11-3)12-4)32(10-2)28-17-21-30(22-18-28)36-26-24-34(8,13-5)14-6/h9-10,15-22H,11-14,23-26H2,1-8H3/q+2/b31-9+,32-10+.

What are the key properties of 2-[4-[(2E,4E)-4-[4-[2-[diethyl(methyl)azaniumyl]ethoxy]phenyl]hexa-2,4-dien-3-yl]phenoxy]ethyl-diethyl-methylazanium?

2-[4-[(2E,4E)-4-[4-[2-[diethyl(methyl)azaniumyl]ethoxy]phenyl]hexa-2,4-dien-3-yl]phenoxy]ethyl-diethyl-methylazanium has a molecular weight of 494.76 g/mol, XLogP of 6.92, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2E,4E)-4-[4-[2-[diethyl(methyl)azaniumyl]ethoxy]phenyl]hexa-2,4-dien-3-yl]phenoxy]ethyl-diethyl-methylazanium is sourced from PubChem (CID 24833143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).