tris(1-hydroxyethyl)-[3-(2-oxobutanoyloxy)propyl]azanium

C13H26NO6+ — CID 57034423

IUPACtris(1-hydroxyethyl)-[3-(2-oxobutanoyloxy)propyl]azanium
SMILESCCC(=O)C(=O)OCCC[N+](C(C)O)(C(C)O)C(C)O
InChIInChI=1S/C13H26NO6/c1-5-12(18)13(19)20-8-6-7-14(9(2)15,10(3)16)11(4)17/h9-11,15-17H,5-8H2,1-4H3/q+1
InChIKeyUMPXQLHBEVEYGD-UHFFFAOYSA-N
MW292.35 g/mol
LogP-0.27
Rot. Bonds9

About tris(1-hydroxyethyl)-[3-(2-oxobutanoyloxy)propyl]azanium

tris(1-hydroxyethyl)-[3-(2-oxobutanoyloxy)propyl]azanium (PubChem CID 57034423) has the molecular formula C13H26NO6+ and a molecular weight of 292.35 g/mol. Its IUPAC name is tris(1-hydroxyethyl)-[3-(2-oxobutanoyloxy)propyl]azanium.

Molecular Properties

Compound Nametris(1-hydroxyethyl)-[3-(2-oxobutanoyloxy)propyl]azanium
PubChem CID57034423
Molecular FormulaC13H26NO6+
Molecular Weight292.35 g/mol
Exact Mass292.18
IUPAC Nametris(1-hydroxyethyl)-[3-(2-oxobutanoyloxy)propyl]azanium
SMILESCCC(=O)C(=O)OCCC[N+](C(C)O)(C(C)O)C(C)O
InChIInChI=1S/C13H26NO6/c1-5-12(18)13(19)20-8-6-7-14(9(2)15,10(3)16)11(4)17/h9-11,15-17H,5-8H2,1-4H3/q+1
InChIKeyUMPXQLHBEVEYGD-UHFFFAOYSA-N
XLogP-0.27
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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(1-hydroxyethyl)-[3-(2-oxobutanoyloxy)propyl]azanium?
The IUPAC name of tris(1-hydroxyethyl)-[3-(2-oxobutanoyloxy)propyl]azanium (CID 57034423) is tris(1-hydroxyethyl)-[3-(2-oxobutanoyloxy)propyl]azanium.
What is the SMILES notation for tris(1-hydroxyethyl)-[3-(2-oxobutanoyloxy)propyl]azanium?
The canonical SMILES for tris(1-hydroxyethyl)-[3-(2-oxobutanoyloxy)propyl]azanium is CCC(=O)C(=O)OCCC[N+](C(C)O)(C(C)O)C(C)O.
What is the InChIKey of tris(1-hydroxyethyl)-[3-(2-oxobutanoyloxy)propyl]azanium?
The InChIKey is UMPXQLHBEVEYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26NO6/c1-5-12(18)13(19)20-8-6-7-14(9(2)15,10(3)16)11(4)17/h9-11,15-17H,5-8H2,1-4H3/q+1.
What are the key properties of tris(1-hydroxyethyl)-[3-(2-oxobutanoyloxy)propyl]azanium?
tris(1-hydroxyethyl)-[3-(2-oxobutanoyloxy)propyl]azanium has a molecular weight of 292.35 g/mol, XLogP of -0.27, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-hydroxyethyl)-[3-(2-oxobutanoyloxy)propyl]azanium is sourced from PubChem (CID 57034423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).