1,1,3,3,5,5-hexakis(2-hydroxyethyl)-1,3,5-triazinane-1,3,5-triium-2,4,6-trione

C15H30N3O9+3 — CID 57021758

IUPAC1,1,3,3,5,5-hexakis(2-hydroxyethyl)-1,3,5-triazinane-1,3,5-triium-2,4,6-trione
SMILESO=C1[N+](CCO)(CCO)C(=O)[N+](CCO)(CCO)C(=O)[N+]1(CCO)CCO
InChIInChI=1S/C15H30N3O9/c19-7-1-16(2-8-20)13(25)17(3-9-21,4-10-22)15(27)18(5-11-23,6-12-24)14(16)26/h19-24H,1-12H2/q+3
InChIKeyDQFTWVIYRJKREJ-UHFFFAOYSA-N
MW396.42 g/mol
LogP-3.24
Rot. Bonds12

About 1,1,3,3,5,5-hexakis(2-hydroxyethyl)-1,3,5-triazinane-1,3,5-triium-2,4,6-trione

1,1,3,3,5,5-hexakis(2-hydroxyethyl)-1,3,5-triazinane-1,3,5-triium-2,4,6-trione (PubChem CID 57021758) has the molecular formula C15H30N3O9+3 and a molecular weight of 396.42 g/mol. Its IUPAC name is 1,1,3,3,5,5-hexakis(2-hydroxyethyl)-1,3,5-triazinane-1,3,5-triium-2,4,6-trione.

Molecular Properties

Compound Name1,1,3,3,5,5-hexakis(2-hydroxyethyl)-1,3,5-triazinane-1,3,5-triium-2,4,6-trione
PubChem CID57021758
Molecular FormulaC15H30N3O9+3
Molecular Weight396.42 g/mol
Exact Mass396.20
IUPAC Name1,1,3,3,5,5-hexakis(2-hydroxyethyl)-1,3,5-triazinane-1,3,5-triium-2,4,6-trione
SMILESO=C1[N+](CCO)(CCO)C(=O)[N+](CCO)(CCO)C(=O)[N+]1(CCO)CCO
InChIInChI=1S/C15H30N3O9/c19-7-1-16(2-8-20)13(25)17(3-9-21,4-10-22)15(27)18(5-11-23,6-12-24)14(16)26/h19-24H,1-12H2/q+3
InChIKeyDQFTWVIYRJKREJ-UHFFFAOYSA-N
XLogP-3.24
TPSA172.59 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.42
LogP ≤ 5-3.24
H-Bond Donors ≤ 56
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 1,1,3,3,5,5-hexakis(2-hydroxyethyl)-1,3,5-triazinane-1,3,5-triium-2,4,6-trione?
The IUPAC name of 1,1,3,3,5,5-hexakis(2-hydroxyethyl)-1,3,5-triazinane-1,3,5-triium-2,4,6-trione (CID 57021758) is 1,1,3,3,5,5-hexakis(2-hydroxyethyl)-1,3,5-triazinane-1,3,5-triium-2,4,6-trione.
What is the SMILES notation for 1,1,3,3,5,5-hexakis(2-hydroxyethyl)-1,3,5-triazinane-1,3,5-triium-2,4,6-trione?
The canonical SMILES for 1,1,3,3,5,5-hexakis(2-hydroxyethyl)-1,3,5-triazinane-1,3,5-triium-2,4,6-trione is O=C1[N+](CCO)(CCO)C(=O)[N+](CCO)(CCO)C(=O)[N+]1(CCO)CCO.
What is the InChIKey of 1,1,3,3,5,5-hexakis(2-hydroxyethyl)-1,3,5-triazinane-1,3,5-triium-2,4,6-trione?
The InChIKey is DQFTWVIYRJKREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N3O9/c19-7-1-16(2-8-20)13(25)17(3-9-21,4-10-22)15(27)18(5-11-23,6-12-24)14(16)26/h19-24H,1-12H2/q+3.
What are the key properties of 1,1,3,3,5,5-hexakis(2-hydroxyethyl)-1,3,5-triazinane-1,3,5-triium-2,4,6-trione?
1,1,3,3,5,5-hexakis(2-hydroxyethyl)-1,3,5-triazinane-1,3,5-triium-2,4,6-trione has a molecular weight of 396.42 g/mol, XLogP of -3.24, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,5,5-hexakis(2-hydroxyethyl)-1,3,5-triazinane-1,3,5-triium-2,4,6-trione is sourced from PubChem (CID 57021758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).