[4,6-bis(hydroxymethyl)-1,3,5-triazin-2-yl]-(2-methoxy-2-oxoethyl)-dimethylazanium

C10H17N4O4+ — CID 89356532

IUPAC[4,6-bis(hydroxymethyl)-1,3,5-triazin-2-yl]-(2-methoxy-2-oxoethyl)-dimethylazanium
SMILESCOC(=O)C[N+](C)(C)c1nc(CO)nc(CO)n1
InChIInChI=1S/C10H17N4O4/c1-14(2,4-9(17)18-3)10-12-7(5-15)11-8(6-16)13-10/h15-16H,4-6H2,1-3H3/q+1
InChIKeyPWYDBTBBNRQAST-UHFFFAOYSA-N
MW257.27 g/mol
LogP-1.40
Rot. Bonds5

About [4,6-bis(hydroxymethyl)-1,3,5-triazin-2-yl]-(2-methoxy-2-oxoethyl)-dimethylazanium

[4,6-bis(hydroxymethyl)-1,3,5-triazin-2-yl]-(2-methoxy-2-oxoethyl)-dimethylazanium (PubChem CID 89356532) has the molecular formula C10H17N4O4+ and a molecular weight of 257.27 g/mol. Its IUPAC name is [4,6-bis(hydroxymethyl)-1,3,5-triazin-2-yl]-(2-methoxy-2-oxoethyl)-dimethylazanium.

Molecular Properties

Compound Name[4,6-bis(hydroxymethyl)-1,3,5-triazin-2-yl]-(2-methoxy-2-oxoethyl)-dimethylazanium
PubChem CID89356532
Molecular FormulaC10H17N4O4+
Molecular Weight257.27 g/mol
Exact Mass257.12
IUPAC Name[4,6-bis(hydroxymethyl)-1,3,5-triazin-2-yl]-(2-methoxy-2-oxoethyl)-dimethylazanium
SMILESCOC(=O)C[N+](C)(C)c1nc(CO)nc(CO)n1
InChIInChI=1S/C10H17N4O4/c1-14(2,4-9(17)18-3)10-12-7(5-15)11-8(6-16)13-10/h15-16H,4-6H2,1-3H3/q+1
InChIKeyPWYDBTBBNRQAST-UHFFFAOYSA-N
XLogP-1.40
TPSA105.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 5-1.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 [4,6-bis(hydroxymethyl)-1,3,5-triazin-2-yl]-(2-methoxy-2-oxoethyl)-dimethylazanium?
The IUPAC name of [4,6-bis(hydroxymethyl)-1,3,5-triazin-2-yl]-(2-methoxy-2-oxoethyl)-dimethylazanium (CID 89356532) is [4,6-bis(hydroxymethyl)-1,3,5-triazin-2-yl]-(2-methoxy-2-oxoethyl)-dimethylazanium.
What is the SMILES notation for [4,6-bis(hydroxymethyl)-1,3,5-triazin-2-yl]-(2-methoxy-2-oxoethyl)-dimethylazanium?
The canonical SMILES for [4,6-bis(hydroxymethyl)-1,3,5-triazin-2-yl]-(2-methoxy-2-oxoethyl)-dimethylazanium is COC(=O)C[N+](C)(C)c1nc(CO)nc(CO)n1.
What is the InChIKey of [4,6-bis(hydroxymethyl)-1,3,5-triazin-2-yl]-(2-methoxy-2-oxoethyl)-dimethylazanium?
The InChIKey is PWYDBTBBNRQAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N4O4/c1-14(2,4-9(17)18-3)10-12-7(5-15)11-8(6-16)13-10/h15-16H,4-6H2,1-3H3/q+1.
What are the key properties of [4,6-bis(hydroxymethyl)-1,3,5-triazin-2-yl]-(2-methoxy-2-oxoethyl)-dimethylazanium?
[4,6-bis(hydroxymethyl)-1,3,5-triazin-2-yl]-(2-methoxy-2-oxoethyl)-dimethylazanium has a molecular weight of 257.27 g/mol, XLogP of -1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4,6-bis(hydroxymethyl)-1,3,5-triazin-2-yl]-(2-methoxy-2-oxoethyl)-dimethylazanium is sourced from PubChem (CID 89356532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).