ethoxy-dimethyl-[phenoxy-[4-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]azanium

C25H38NO2+ — CID 159701666

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

ethoxy-dimethyl-[phenoxy-[4-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]azanium (PubChem CID 159701666) has the molecular formula C25H38NO2+ and a molecular weight of 384.58 g/mol. Its IUPAC name is ethoxy-dimethyl-[phenoxy-[4-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]azanium.

Molecular Properties

• Compound Name: ethoxy-dimethyl-[phenoxy-[4-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]azanium
• PubChem CID: 159701666
• Molecular Formula: C25H38NO2+
• Molecular Weight: 384.58 g/mol
• Exact Mass: 384.29
• IUPAC Name: ethoxy-dimethyl-[phenoxy-[4-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]azanium
• SMILES: CCO[N+](C)(C)C(Oc1ccccc1)c1ccc(C(C)(C)CC(C)(C)C)cc1
• InChI: InChI=1S/C25H38NO2/c1-9-27-26(7,8)23(28-22-13-11-10-12-14-22)20-15-17-21(18-16-20)25(5,6)19-24(2,3)4/h10-18,23H,9,19H2,1-8H3/q+1
• InChIKey: DXWJOGOOKAPFTM-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	384.58
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethoxy-dimethyl-[phenoxy-[4-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]azanium (CID 159701666) is ethoxy-dimethyl-[phenoxy-[4-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]azanium.

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

The canonical SMILES for ethoxy-dimethyl-[phenoxy-[4-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]azanium is CCO[N+](C)(C)C(Oc1ccccc1)c1ccc(C(C)(C)CC(C)(C)C)cc1.

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

The InChIKey is DXWJOGOOKAPFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38NO2/c1-9-27-26(7,8)23(28-22-13-11-10-12-14-22)20-15-17-21(18-16-20)25(5,6)19-24(2,3)4/h10-18,23H,9,19H2,1-8H3/q+1.

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

ethoxy-dimethyl-[phenoxy-[4-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]azanium has a molecular weight of 384.58 g/mol, XLogP of 6.51, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for ethoxy-dimethyl-[phenoxy-[4-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]azanium is sourced from PubChem (CID 159701666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).