benzyl-[2-[bis(2-hydroxyethyl)amino]ethoxymethyl]-methyl-[2-[2-[4-(2,3,3-trimethylbutan-2-yl)phenoxy]ethoxy]ethyl]azanium

C32H53N2O5+ — CID 166866780

About benzyl-[2-[bis(2-hydroxyethyl)amino]ethoxymethyl]-methyl-[2-[2-[4-(2,3,3-trimethylbutan-2-yl)phenoxy]ethoxy]ethyl]azanium

benzyl-[2-[bis(2-hydroxyethyl)amino]ethoxymethyl]-methyl-[2-[2-[4-(2,3,3-trimethylbutan-2-yl)phenoxy]ethoxy]ethyl]azanium (PubChem CID 166866780) has the molecular formula C32H53N2O5+ and a molecular weight of 545.79 g/mol. Its IUPAC name is benzyl-[2-[bis(2-hydroxyethyl)amino]ethoxymethyl]-methyl-[2-[2-[4-(2,3,3-trimethylbutan-2-yl)phenoxy]ethoxy]ethyl]azanium.

Molecular Properties

• Compound Name: benzyl-[2-[bis(2-hydroxyethyl)amino]ethoxymethyl]-methyl-[2-[2-[4-(2,3,3-trimethylbutan-2-yl)phenoxy]ethoxy]ethyl]azanium
• PubChem CID: 166866780
• Molecular Formula: C32H53N2O5+
• Molecular Weight: 545.79 g/mol
• Exact Mass: 545.39
• IUPAC Name: benzyl-[2-[bis(2-hydroxyethyl)amino]ethoxymethyl]-methyl-[2-[2-[4-(2,3,3-trimethylbutan-2-yl)phenoxy]ethoxy]ethyl]azanium
• SMILES: CC(C)(C)C(C)(C)c1ccc(OCCOCC[N+](C)(COCCN(CCO)CCO)Cc2ccccc2)cc1
• InChI: InChI=1S/C32H53N2O5/c1-31(2,3)32(4,5)29-12-14-30(15-13-29)39-25-24-37-23-19-34(6,26-28-10-8-7-9-11-28)27-38-22-18-33(16-20-35)17-21-36/h7-15,35-36H,16-27H2,1-6H3/q+1
• InChIKey: RZCOFYJMKYMRMY-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 71.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.79
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl-[2-[bis(2-hydroxyethyl)amino]ethoxymethyl]-methyl-[2-[2-[4-(2,3,3-trimethylbutan-2-yl)phenoxy]ethoxy]ethyl]azanium?

The IUPAC name of benzyl-[2-[bis(2-hydroxyethyl)amino]ethoxymethyl]-methyl-[2-[2-[4-(2,3,3-trimethylbutan-2-yl)phenoxy]ethoxy]ethyl]azanium (CID 166866780) is benzyl-[2-[bis(2-hydroxyethyl)amino]ethoxymethyl]-methyl-[2-[2-[4-(2,3,3-trimethylbutan-2-yl)phenoxy]ethoxy]ethyl]azanium.

What is the SMILES notation for benzyl-[2-[bis(2-hydroxyethyl)amino]ethoxymethyl]-methyl-[2-[2-[4-(2,3,3-trimethylbutan-2-yl)phenoxy]ethoxy]ethyl]azanium?

The canonical SMILES for benzyl-[2-[bis(2-hydroxyethyl)amino]ethoxymethyl]-methyl-[2-[2-[4-(2,3,3-trimethylbutan-2-yl)phenoxy]ethoxy]ethyl]azanium is CC(C)(C)C(C)(C)c1ccc(OCCOCC[N+](C)(COCCN(CCO)CCO)Cc2ccccc2)cc1.

What is the InChIKey of benzyl-[2-[bis(2-hydroxyethyl)amino]ethoxymethyl]-methyl-[2-[2-[4-(2,3,3-trimethylbutan-2-yl)phenoxy]ethoxy]ethyl]azanium?

The InChIKey is RZCOFYJMKYMRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H53N2O5/c1-31(2,3)32(4,5)29-12-14-30(15-13-29)39-25-24-37-23-19-34(6,26-28-10-8-7-9-11-28)27-38-22-18-33(16-20-35)17-21-36/h7-15,35-36H,16-27H2,1-6H3/q+1.

What are the key properties of benzyl-[2-[bis(2-hydroxyethyl)amino]ethoxymethyl]-methyl-[2-[2-[4-(2,3,3-trimethylbutan-2-yl)phenoxy]ethoxy]ethyl]azanium?

benzyl-[2-[bis(2-hydroxyethyl)amino]ethoxymethyl]-methyl-[2-[2-[4-(2,3,3-trimethylbutan-2-yl)phenoxy]ethoxy]ethyl]azanium has a molecular weight of 545.79 g/mol, XLogP of 4.31, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl-[2-[bis(2-hydroxyethyl)amino]ethoxymethyl]-methyl-[2-[2-[4-(2,3,3-trimethylbutan-2-yl)phenoxy]ethoxy]ethyl]azanium is sourced from PubChem (CID 166866780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).