tris(2-hydroxyethyl)-[2-oxo-2-[2-[tris(2-hydroxyethyl)azaniumyl]acetyl]oxyethyl]azanium

C16H34N2O9+2 — CID 91021678

IUPACtris(2-hydroxyethyl)-[2-oxo-2-[2-[tris(2-hydroxyethyl)azaniumyl]acetyl]oxyethyl]azanium
SMILESO=C(C[N+](CCO)(CCO)CCO)OC(=O)C[N+](CCO)(CCO)CCO
InChIInChI=1S/C16H34N2O9/c19-7-1-17(2-8-20,3-9-21)13-15(25)27-16(26)14-18(4-10-22,5-11-23)6-12-24/h19-24H,1-14H2/q+2
InChIKeyDFCLRCDWEXWEEM-UHFFFAOYSA-N
MW398.45 g/mol
LogP-4.36
Rot. Bonds16

About tris(2-hydroxyethyl)-[2-oxo-2-[2-[tris(2-hydroxyethyl)azaniumyl]acetyl]oxyethyl]azanium

tris(2-hydroxyethyl)-[2-oxo-2-[2-[tris(2-hydroxyethyl)azaniumyl]acetyl]oxyethyl]azanium (PubChem CID 91021678) has the molecular formula C16H34N2O9+2 and a molecular weight of 398.45 g/mol. Its IUPAC name is tris(2-hydroxyethyl)-[2-oxo-2-[2-[tris(2-hydroxyethyl)azaniumyl]acetyl]oxyethyl]azanium.

Molecular Properties

Compound Nametris(2-hydroxyethyl)-[2-oxo-2-[2-[tris(2-hydroxyethyl)azaniumyl]acetyl]oxyethyl]azanium
PubChem CID91021678
Molecular FormulaC16H34N2O9+2
Molecular Weight398.45 g/mol
Exact Mass398.23
IUPAC Nametris(2-hydroxyethyl)-[2-oxo-2-[2-[tris(2-hydroxyethyl)azaniumyl]acetyl]oxyethyl]azanium
SMILESO=C(C[N+](CCO)(CCO)CCO)OC(=O)C[N+](CCO)(CCO)CCO
InChIInChI=1S/C16H34N2O9/c19-7-1-17(2-8-20,3-9-21)13-15(25)27-16(26)14-18(4-10-22,5-11-23)6-12-24/h19-24H,1-14H2/q+2
InChIKeyDFCLRCDWEXWEEM-UHFFFAOYSA-N
XLogP-4.36
TPSA164.75 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.45
LogP ≤ 5-4.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris(2-hydroxyethyl)-[2-oxo-2-[2-[tris(2-hydroxyethyl)azaniumyl]acetyl]oxyethyl]azanium?
The IUPAC name of tris(2-hydroxyethyl)-[2-oxo-2-[2-[tris(2-hydroxyethyl)azaniumyl]acetyl]oxyethyl]azanium (CID 91021678) is tris(2-hydroxyethyl)-[2-oxo-2-[2-[tris(2-hydroxyethyl)azaniumyl]acetyl]oxyethyl]azanium.
What is the SMILES notation for tris(2-hydroxyethyl)-[2-oxo-2-[2-[tris(2-hydroxyethyl)azaniumyl]acetyl]oxyethyl]azanium?
The canonical SMILES for tris(2-hydroxyethyl)-[2-oxo-2-[2-[tris(2-hydroxyethyl)azaniumyl]acetyl]oxyethyl]azanium is O=C(C[N+](CCO)(CCO)CCO)OC(=O)C[N+](CCO)(CCO)CCO.
What is the InChIKey of tris(2-hydroxyethyl)-[2-oxo-2-[2-[tris(2-hydroxyethyl)azaniumyl]acetyl]oxyethyl]azanium?
The InChIKey is DFCLRCDWEXWEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N2O9/c19-7-1-17(2-8-20,3-9-21)13-15(25)27-16(26)14-18(4-10-22,5-11-23)6-12-24/h19-24H,1-14H2/q+2.
What are the key properties of tris(2-hydroxyethyl)-[2-oxo-2-[2-[tris(2-hydroxyethyl)azaniumyl]acetyl]oxyethyl]azanium?
tris(2-hydroxyethyl)-[2-oxo-2-[2-[tris(2-hydroxyethyl)azaniumyl]acetyl]oxyethyl]azanium has a molecular weight of 398.45 g/mol, XLogP of -4.36, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-hydroxyethyl)-[2-oxo-2-[2-[tris(2-hydroxyethyl)azaniumyl]acetyl]oxyethyl]azanium is sourced from PubChem (CID 91021678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).