tris(2-hydroxyethyl(trimethyl)azanium);1,3,5-triazine-2,4,6-triolate

C18H42N6O6 — CID 173110751

IUPACtris(2-hydroxyethyl(trimethyl)azanium);1,3,5-triazine-2,4,6-triolate
SMILESC[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.[O-]c1nc([O-])nc([O-])n1
InChIInChI=1S/3C5H14NO.C3H3N3O3/c3*1-6(2,3)4-5-7;7-1-4-2(8)6-3(9)5-1/h3*7H,4-5H2,1-3H3;(H3,4,5,6,7,8,9)/q3*+1;/p-3
InChIKeyZMFHPVITVDTUPD-UHFFFAOYSA-K
MW438.57 g/mol
LogP-3.85
Rot. Bonds6

About tris(2-hydroxyethyl(trimethyl)azanium);1,3,5-triazine-2,4,6-triolate

tris(2-hydroxyethyl(trimethyl)azanium);1,3,5-triazine-2,4,6-triolate (PubChem CID 173110751) has the molecular formula C18H42N6O6 and a molecular weight of 438.57 g/mol. Its IUPAC name is tris(2-hydroxyethyl(trimethyl)azanium);1,3,5-triazine-2,4,6-triolate.

Molecular Properties

Compound Nametris(2-hydroxyethyl(trimethyl)azanium);1,3,5-triazine-2,4,6-triolate
PubChem CID173110751
Molecular FormulaC18H42N6O6
Molecular Weight438.57 g/mol
Exact Mass438.32
IUPAC Nametris(2-hydroxyethyl(trimethyl)azanium);1,3,5-triazine-2,4,6-triolate
SMILESC[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.[O-]c1nc([O-])nc([O-])n1
InChIInChI=1S/3C5H14NO.C3H3N3O3/c3*1-6(2,3)4-5-7;7-1-4-2(8)6-3(9)5-1/h3*7H,4-5H2,1-3H3;(H3,4,5,6,7,8,9)/q3*+1;/p-3
InChIKeyZMFHPVITVDTUPD-UHFFFAOYSA-K
XLogP-3.85
TPSA168.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 5-3.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 tris(2-hydroxyethyl(trimethyl)azanium);1,3,5-triazine-2,4,6-triolate?
The IUPAC name of tris(2-hydroxyethyl(trimethyl)azanium);1,3,5-triazine-2,4,6-triolate (CID 173110751) is tris(2-hydroxyethyl(trimethyl)azanium);1,3,5-triazine-2,4,6-triolate.
What is the SMILES notation for tris(2-hydroxyethyl(trimethyl)azanium);1,3,5-triazine-2,4,6-triolate?
The canonical SMILES for tris(2-hydroxyethyl(trimethyl)azanium);1,3,5-triazine-2,4,6-triolate is C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.[O-]c1nc([O-])nc([O-])n1.
What is the InChIKey of tris(2-hydroxyethyl(trimethyl)azanium);1,3,5-triazine-2,4,6-triolate?
The InChIKey is ZMFHPVITVDTUPD-UHFFFAOYSA-K. The full InChI is InChI=1S/3C5H14NO.C3H3N3O3/c3*1-6(2,3)4-5-7;7-1-4-2(8)6-3(9)5-1/h3*7H,4-5H2,1-3H3;(H3,4,5,6,7,8,9)/q3*+1;/p-3.
What are the key properties of tris(2-hydroxyethyl(trimethyl)azanium);1,3,5-triazine-2,4,6-triolate?
tris(2-hydroxyethyl(trimethyl)azanium);1,3,5-triazine-2,4,6-triolate has a molecular weight of 438.57 g/mol, XLogP of -3.85, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-hydroxyethyl(trimethyl)azanium);1,3,5-triazine-2,4,6-triolate is sourced from PubChem (CID 173110751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).