2,4,6-trimethoxy-1-oxido-1,3,5-triazin-1-ium

C6H9N3O4 — CID 19901967

IUPAC2,4,6-trimethoxy-1-oxido-1,3,5-triazin-1-ium
SMILESCOc1nc(OC)[n+]([O-])c(OC)n1
InChIInChI=1S/C6H9N3O4/c1-11-4-7-5(12-2)9(10)6(8-4)13-3/h1-3H3
InChIKeyMHUPOXBYUHUHHY-UHFFFAOYSA-N
MW187.16 g/mol
LogP-0.86
Rot. Bonds3

About 2,4,6-trimethoxy-1-oxido-1,3,5-triazin-1-ium

2,4,6-trimethoxy-1-oxido-1,3,5-triazin-1-ium (PubChem CID 19901967) has the molecular formula C6H9N3O4 and a molecular weight of 187.16 g/mol. Its IUPAC name is 2,4,6-trimethoxy-1-oxido-1,3,5-triazin-1-ium.

Molecular Properties

Compound Name2,4,6-trimethoxy-1-oxido-1,3,5-triazin-1-ium
PubChem CID19901967
Molecular FormulaC6H9N3O4
Molecular Weight187.16 g/mol
Exact Mass187.06
IUPAC Name2,4,6-trimethoxy-1-oxido-1,3,5-triazin-1-ium
SMILESCOc1nc(OC)[n+]([O-])c(OC)n1
InChIInChI=1S/C6H9N3O4/c1-11-4-7-5(12-2)9(10)6(8-4)13-3/h1-3H3
InChIKeyMHUPOXBYUHUHHY-UHFFFAOYSA-N
XLogP-0.86
TPSA80.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.16
LogP ≤ 5-0.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-Chloro-4,6-dimethoxy-1,3,5-triazine
CID 18450
2,4,6-Trimethoxy-1,3,5-triazine
CID 13419
2-Amino-4,6-dimethoxy-1,3,5-triazine
CID 27840
1-Fluoro-2,4,6-trimethoxy-1,3,5-triazin-1-ium
CID 17827063
2-Fluoro-4,6-dimethoxy-1,3,5-triazine
CID 150249762
4-Methoxy-2,3,5-triazine
CID 46191705
N-Hydroxy-4,6-dimethoxy-1,3,5-triazin-2-amine
CID 71443744
N2-Methoxy-1,3,5-triazine-2,4,6-triamine
CID 11400900
N~2~,N~2~,N~4~,N~4~,N~6~,N~6~-Hexamethoxy-1,3,5-triazine-2,4,6-triamine
CID 18981593
Potassium 4,6-dimethoxy-1,3,5-triazin-2-olate
CID 23671963
2-N,2-N,4-N,4-N,6-N-pentamethoxy-6-N-(methoxymethyl)-1,3,5-triazine-2,4,6-triamine
CID 53714804
4,6-Dimethoxy-2-nitroso-sym-triazine
CID 129793598

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trimethoxy-1-oxido-1,3,5-triazin-1-ium?
The IUPAC name of 2,4,6-trimethoxy-1-oxido-1,3,5-triazin-1-ium (CID 19901967) is 2,4,6-trimethoxy-1-oxido-1,3,5-triazin-1-ium.
What is the SMILES notation for 2,4,6-trimethoxy-1-oxido-1,3,5-triazin-1-ium?
The canonical SMILES for 2,4,6-trimethoxy-1-oxido-1,3,5-triazin-1-ium is COc1nc(OC)[n+]([O-])c(OC)n1.
What is the InChIKey of 2,4,6-trimethoxy-1-oxido-1,3,5-triazin-1-ium?
The InChIKey is MHUPOXBYUHUHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O4/c1-11-4-7-5(12-2)9(10)6(8-4)13-3/h1-3H3.
What are the key properties of 2,4,6-trimethoxy-1-oxido-1,3,5-triazin-1-ium?
2,4,6-trimethoxy-1-oxido-1,3,5-triazin-1-ium has a molecular weight of 187.16 g/mol, XLogP of -0.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethoxy-1-oxido-1,3,5-triazin-1-ium is sourced from PubChem (CID 19901967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).