2-[2-ethyl-4-[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]-5-methylphenoxy]ethyl-(2-hydroxyethyl)-dimethylazanium

C21H40N2O4+2 — CID 153496927

IUPAC2-[2-ethyl-4-[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]-5-methylphenoxy]ethyl-(2-hydroxyethyl)-dimethylazanium
SMILESCCc1cc(OCC[N+](C)(C)CCO)c(C)cc1OCC[N+](C)(C)CCO
InChIInChI=1S/C21H40N2O4/c1-7-19-17-20(26-14-10-22(3,4)8-12-24)18(2)16-21(19)27-15-11-23(5,6)9-13-25/h16-17,24-25H,7-15H2,1-6H3/q+2
InChIKeyZLVABZFXOWXMMU-UHFFFAOYSA-N
MW384.56 g/mol
LogP1.45
Rot. Bonds13

About 2-[2-ethyl-4-[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]-5-methylphenoxy]ethyl-(2-hydroxyethyl)-dimethylazanium

2-[2-ethyl-4-[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]-5-methylphenoxy]ethyl-(2-hydroxyethyl)-dimethylazanium (PubChem CID 153496927) has the molecular formula C21H40N2O4+2 and a molecular weight of 384.56 g/mol. Its IUPAC name is 2-[2-ethyl-4-[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]-5-methylphenoxy]ethyl-(2-hydroxyethyl)-dimethylazanium.

Molecular Properties

Compound Name2-[2-ethyl-4-[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]-5-methylphenoxy]ethyl-(2-hydroxyethyl)-dimethylazanium
PubChem CID153496927
Molecular FormulaC21H40N2O4+2
Molecular Weight384.56 g/mol
Exact Mass384.30
IUPAC Name2-[2-ethyl-4-[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]-5-methylphenoxy]ethyl-(2-hydroxyethyl)-dimethylazanium
SMILESCCc1cc(OCC[N+](C)(C)CCO)c(C)cc1OCC[N+](C)(C)CCO
InChIInChI=1S/C21H40N2O4/c1-7-19-17-20(26-14-10-22(3,4)8-12-24)18(2)16-21(19)27-15-11-23(5,6)9-13-25/h16-17,24-25H,7-15H2,1-6H3/q+2
InChIKeyZLVABZFXOWXMMU-UHFFFAOYSA-N
XLogP1.45
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.56
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethyl-4-[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]-5-methylphenoxy]ethyl-(2-hydroxyethyl)-dimethylazanium?
The IUPAC name of 2-[2-ethyl-4-[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]-5-methylphenoxy]ethyl-(2-hydroxyethyl)-dimethylazanium (CID 153496927) is 2-[2-ethyl-4-[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]-5-methylphenoxy]ethyl-(2-hydroxyethyl)-dimethylazanium.
What is the SMILES notation for 2-[2-ethyl-4-[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]-5-methylphenoxy]ethyl-(2-hydroxyethyl)-dimethylazanium?
The canonical SMILES for 2-[2-ethyl-4-[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]-5-methylphenoxy]ethyl-(2-hydroxyethyl)-dimethylazanium is CCc1cc(OCC[N+](C)(C)CCO)c(C)cc1OCC[N+](C)(C)CCO.
What is the InChIKey of 2-[2-ethyl-4-[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]-5-methylphenoxy]ethyl-(2-hydroxyethyl)-dimethylazanium?
The InChIKey is ZLVABZFXOWXMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N2O4/c1-7-19-17-20(26-14-10-22(3,4)8-12-24)18(2)16-21(19)27-15-11-23(5,6)9-13-25/h16-17,24-25H,7-15H2,1-6H3/q+2.
What are the key properties of 2-[2-ethyl-4-[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]-5-methylphenoxy]ethyl-(2-hydroxyethyl)-dimethylazanium?
2-[2-ethyl-4-[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]-5-methylphenoxy]ethyl-(2-hydroxyethyl)-dimethylazanium has a molecular weight of 384.56 g/mol, XLogP of 1.45, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-4-[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]-5-methylphenoxy]ethyl-(2-hydroxyethyl)-dimethylazanium is sourced from PubChem (CID 153496927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).