1,3,5-trioxido-2,4,6-tris(prop-2-enyl)-1,3,5-triazine-1,3,5-triium

C12H15N3O3 — CID 88641251

IUPAC1,3,5-trioxido-2,4,6-tris(prop-2-enyl)-1,3,5-triazine-1,3,5-triium
SMILESC=CCc1[n+]([O-])c(CC=C)[n+]([O-])c(CC=C)[n+]1[O-]
InChIInChI=1S/C12H15N3O3/c1-4-7-10-13(16)11(8-5-2)15(18)12(9-6-3)14(10)17/h4-6H,1-3,7-9H2
InChIKeySGKVVMFYSNINRC-UHFFFAOYSA-N
MW249.27 g/mol
LogP-0.23
Rot. Bonds6

About 1,3,5-trioxido-2,4,6-tris(prop-2-enyl)-1,3,5-triazine-1,3,5-triium

1,3,5-trioxido-2,4,6-tris(prop-2-enyl)-1,3,5-triazine-1,3,5-triium (PubChem CID 88641251) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 1,3,5-trioxido-2,4,6-tris(prop-2-enyl)-1,3,5-triazine-1,3,5-triium.

Molecular Properties

Compound Name1,3,5-trioxido-2,4,6-tris(prop-2-enyl)-1,3,5-triazine-1,3,5-triium
PubChem CID88641251
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name1,3,5-trioxido-2,4,6-tris(prop-2-enyl)-1,3,5-triazine-1,3,5-triium
SMILESC=CCc1[n+]([O-])c(CC=C)[n+]([O-])c(CC=C)[n+]1[O-]
InChIInChI=1S/C12H15N3O3/c1-4-7-10-13(16)11(8-5-2)15(18)12(9-6-3)14(10)17/h4-6H,1-3,7-9H2
InChIKeySGKVVMFYSNINRC-UHFFFAOYSA-N
XLogP-0.23
TPSA80.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 5-0.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-trioxido-2,4,6-tris(prop-2-enyl)-1,3,5-triazine-1,3,5-triium?
The IUPAC name of 1,3,5-trioxido-2,4,6-tris(prop-2-enyl)-1,3,5-triazine-1,3,5-triium (CID 88641251) is 1,3,5-trioxido-2,4,6-tris(prop-2-enyl)-1,3,5-triazine-1,3,5-triium.
What is the SMILES notation for 1,3,5-trioxido-2,4,6-tris(prop-2-enyl)-1,3,5-triazine-1,3,5-triium?
The canonical SMILES for 1,3,5-trioxido-2,4,6-tris(prop-2-enyl)-1,3,5-triazine-1,3,5-triium is C=CCc1[n+]([O-])c(CC=C)[n+]([O-])c(CC=C)[n+]1[O-].
What is the InChIKey of 1,3,5-trioxido-2,4,6-tris(prop-2-enyl)-1,3,5-triazine-1,3,5-triium?
The InChIKey is SGKVVMFYSNINRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-4-7-10-13(16)11(8-5-2)15(18)12(9-6-3)14(10)17/h4-6H,1-3,7-9H2.
What are the key properties of 1,3,5-trioxido-2,4,6-tris(prop-2-enyl)-1,3,5-triazine-1,3,5-triium?
1,3,5-trioxido-2,4,6-tris(prop-2-enyl)-1,3,5-triazine-1,3,5-triium has a molecular weight of 249.27 g/mol, XLogP of -0.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trioxido-2,4,6-tris(prop-2-enyl)-1,3,5-triazine-1,3,5-triium is sourced from PubChem (CID 88641251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).