[3-[[dimethyl-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]azaniumyl]methyl]phenyl]methyl-dimethyl-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]azanium

C44H70N2O2+2 — CID 177328589

About [3-[[dimethyl-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]azaniumyl]methyl]phenyl]methyl-dimethyl-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]azanium

[3-[[dimethyl-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]azaniumyl]methyl]phenyl]methyl-dimethyl-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]azanium (PubChem CID 177328589) has the molecular formula C44H70N2O2+2 and a molecular weight of 659.06 g/mol. Its IUPAC name is [3-[[dimethyl-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]azaniumyl]methyl]phenyl]methyl-dimethyl-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]azanium.

Molecular Properties

• Compound Name: [3-[[dimethyl-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]azaniumyl]methyl]phenyl]methyl-dimethyl-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]azanium
• PubChem CID: 177328589
• Molecular Formula: C44H70N2O2+2
• Molecular Weight: 659.06 g/mol
• Exact Mass: 658.54
• IUPAC Name: [3-[[dimethyl-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]azaniumyl]methyl]phenyl]methyl-dimethyl-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]azanium
• SMILES: CC(C)(C)CC(C)(C)c1ccc(OCC[N+](C)(C)Cc2cccc(C[N+](C)(C)CCOc3ccc(C(C)(C)CC(C)(C)C)cc3)c2)cc1
• InChI: InChI=1S/C44H70N2O2/c1-41(2,3)33-43(7,8)37-18-22-39(23-19-37)47-28-26-45(11,12)31-35-16-15-17-36(30-35)32-46(13,14)27-29-48-40-24-20-38(21-25-40)44(9,10)34-42(4,5)6/h15-25,30H,26-29,31-34H2,1-14H3/q+2
• InChIKey: WNZYRASYQXZJSN-UHFFFAOYSA-N
• XLogP: 10.43
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.06
LogP ≤ 5	10.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[dimethyl-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]azaniumyl]methyl]phenyl]methyl-dimethyl-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]azanium?

The IUPAC name of [3-[[dimethyl-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]azaniumyl]methyl]phenyl]methyl-dimethyl-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]azanium (CID 177328589) is [3-[[dimethyl-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]azaniumyl]methyl]phenyl]methyl-dimethyl-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]azanium.

What is the SMILES notation for [3-[[dimethyl-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]azaniumyl]methyl]phenyl]methyl-dimethyl-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]azanium?

The canonical SMILES for [3-[[dimethyl-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]azaniumyl]methyl]phenyl]methyl-dimethyl-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]azanium is CC(C)(C)CC(C)(C)c1ccc(OCC[N+](C)(C)Cc2cccc(C[N+](C)(C)CCOc3ccc(C(C)(C)CC(C)(C)C)cc3)c2)cc1.

What is the InChIKey of [3-[[dimethyl-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]azaniumyl]methyl]phenyl]methyl-dimethyl-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]azanium?

The InChIKey is WNZYRASYQXZJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H70N2O2/c1-41(2,3)33-43(7,8)37-18-22-39(23-19-37)47-28-26-45(11,12)31-35-16-15-17-36(30-35)32-46(13,14)27-29-48-40-24-20-38(21-25-40)44(9,10)34-42(4,5)6/h15-25,30H,26-29,31-34H2,1-14H3/q+2.

What are the key properties of [3-[[dimethyl-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]azaniumyl]methyl]phenyl]methyl-dimethyl-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]azanium?

[3-[[dimethyl-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]azaniumyl]methyl]phenyl]methyl-dimethyl-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]azanium has a molecular weight of 659.06 g/mol, XLogP of 10.43, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[dimethyl-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]azaniumyl]methyl]phenyl]methyl-dimethyl-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]azanium is sourced from PubChem (CID 177328589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).