[3,3-bis(hydroxymethyl)-1,3,5-triazinan-3-ium-1-yl]methanol

C6H16N3O3+ — CID 90956966

IUPAC[3,3-bis(hydroxymethyl)-1,3,5-triazinan-3-ium-1-yl]methanol
SMILESOCN1CNC[N+](CO)(CO)C1
InChIInChI=1S/C6H16N3O3/c10-4-8-1-7-2-9(3-8,5-11)6-12/h7,10-12H,1-6H2/q+1
InChIKeyUZLIAYUKIPHFHF-UHFFFAOYSA-N
MW178.21 g/mol
LogP-2.57
Rot. Bonds3

About [3,3-bis(hydroxymethyl)-1,3,5-triazinan-3-ium-1-yl]methanol

[3,3-bis(hydroxymethyl)-1,3,5-triazinan-3-ium-1-yl]methanol (PubChem CID 90956966) has the molecular formula C6H16N3O3+ and a molecular weight of 178.21 g/mol. Its IUPAC name is [3,3-bis(hydroxymethyl)-1,3,5-triazinan-3-ium-1-yl]methanol.

Molecular Properties

Compound Name[3,3-bis(hydroxymethyl)-1,3,5-triazinan-3-ium-1-yl]methanol
PubChem CID90956966
Molecular FormulaC6H16N3O3+
Molecular Weight178.21 g/mol
Exact Mass178.12
IUPAC Name[3,3-bis(hydroxymethyl)-1,3,5-triazinan-3-ium-1-yl]methanol
SMILESOCN1CNC[N+](CO)(CO)C1
InChIInChI=1S/C6H16N3O3/c10-4-8-1-7-2-9(3-8,5-11)6-12/h7,10-12H,1-6H2/q+1
InChIKeyUZLIAYUKIPHFHF-UHFFFAOYSA-N
XLogP-2.57
TPSA75.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.21
LogP ≤ 5-2.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 [3,3-bis(hydroxymethyl)-1,3,5-triazinan-3-ium-1-yl]methanol?
The IUPAC name of [3,3-bis(hydroxymethyl)-1,3,5-triazinan-3-ium-1-yl]methanol (CID 90956966) is [3,3-bis(hydroxymethyl)-1,3,5-triazinan-3-ium-1-yl]methanol.
What is the SMILES notation for [3,3-bis(hydroxymethyl)-1,3,5-triazinan-3-ium-1-yl]methanol?
The canonical SMILES for [3,3-bis(hydroxymethyl)-1,3,5-triazinan-3-ium-1-yl]methanol is OCN1CNC[N+](CO)(CO)C1.
What is the InChIKey of [3,3-bis(hydroxymethyl)-1,3,5-triazinan-3-ium-1-yl]methanol?
The InChIKey is UZLIAYUKIPHFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H16N3O3/c10-4-8-1-7-2-9(3-8,5-11)6-12/h7,10-12H,1-6H2/q+1.
What are the key properties of [3,3-bis(hydroxymethyl)-1,3,5-triazinan-3-ium-1-yl]methanol?
[3,3-bis(hydroxymethyl)-1,3,5-triazinan-3-ium-1-yl]methanol has a molecular weight of 178.21 g/mol, XLogP of -2.57, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-bis(hydroxymethyl)-1,3,5-triazinan-3-ium-1-yl]methanol is sourced from PubChem (CID 90956966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).