[4,6-bis[dimethoxy(methyl)azaniumyl]-1,3,5-triazin-2-yl]-dimethoxy-methylazanium

C12H27N6O6+3 — CID 57122568

IUPAC[4,6-bis[dimethoxy(methyl)azaniumyl]-1,3,5-triazin-2-yl]-dimethoxy-methylazanium
SMILESCO[N+](C)(OC)c1nc([N+](C)(OC)OC)nc([N+](C)(OC)OC)n1
InChIInChI=1S/C12H27N6O6/c1-16(19-4,20-5)10-13-11(17(2,21-6)22-7)15-12(14-10)18(3,23-8)24-9/h1-9H3/q+3
InChIKeyOJSYZTPNPVXDOM-UHFFFAOYSA-N
MW351.38 g/mol
LogP0.05
Rot. Bonds9

About [4,6-bis[dimethoxy(methyl)azaniumyl]-1,3,5-triazin-2-yl]-dimethoxy-methylazanium

[4,6-bis[dimethoxy(methyl)azaniumyl]-1,3,5-triazin-2-yl]-dimethoxy-methylazanium (PubChem CID 57122568) has the molecular formula C12H27N6O6+3 and a molecular weight of 351.38 g/mol. Its IUPAC name is [4,6-bis[dimethoxy(methyl)azaniumyl]-1,3,5-triazin-2-yl]-dimethoxy-methylazanium.

Molecular Properties

Compound Name[4,6-bis[dimethoxy(methyl)azaniumyl]-1,3,5-triazin-2-yl]-dimethoxy-methylazanium
PubChem CID57122568
Molecular FormulaC12H27N6O6+3
Molecular Weight351.38 g/mol
Exact Mass351.20
IUPAC Name[4,6-bis[dimethoxy(methyl)azaniumyl]-1,3,5-triazin-2-yl]-dimethoxy-methylazanium
SMILESCO[N+](C)(OC)c1nc([N+](C)(OC)OC)nc([N+](C)(OC)OC)n1
InChIInChI=1S/C12H27N6O6/c1-16(19-4,20-5)10-13-11(17(2,21-6)22-7)15-12(14-10)18(3,23-8)24-9/h1-9H3/q+3
InChIKeyOJSYZTPNPVXDOM-UHFFFAOYSA-N
XLogP0.05
TPSA94.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4,6-bis[dimethoxy(methyl)azaniumyl]-1,3,5-triazin-2-yl]-dimethoxy-methylazanium?
The IUPAC name of [4,6-bis[dimethoxy(methyl)azaniumyl]-1,3,5-triazin-2-yl]-dimethoxy-methylazanium (CID 57122568) is [4,6-bis[dimethoxy(methyl)azaniumyl]-1,3,5-triazin-2-yl]-dimethoxy-methylazanium.
What is the SMILES notation for [4,6-bis[dimethoxy(methyl)azaniumyl]-1,3,5-triazin-2-yl]-dimethoxy-methylazanium?
The canonical SMILES for [4,6-bis[dimethoxy(methyl)azaniumyl]-1,3,5-triazin-2-yl]-dimethoxy-methylazanium is CO[N+](C)(OC)c1nc([N+](C)(OC)OC)nc([N+](C)(OC)OC)n1.
What is the InChIKey of [4,6-bis[dimethoxy(methyl)azaniumyl]-1,3,5-triazin-2-yl]-dimethoxy-methylazanium?
The InChIKey is OJSYZTPNPVXDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N6O6/c1-16(19-4,20-5)10-13-11(17(2,21-6)22-7)15-12(14-10)18(3,23-8)24-9/h1-9H3/q+3.
What are the key properties of [4,6-bis[dimethoxy(methyl)azaniumyl]-1,3,5-triazin-2-yl]-dimethoxy-methylazanium?
[4,6-bis[dimethoxy(methyl)azaniumyl]-1,3,5-triazin-2-yl]-dimethoxy-methylazanium has a molecular weight of 351.38 g/mol, XLogP of 0.05, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4,6-bis[dimethoxy(methyl)azaniumyl]-1,3,5-triazin-2-yl]-dimethoxy-methylazanium is sourced from PubChem (CID 57122568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).