1,3-bis(oxiran-2-ylmethyl)-1,5-bis(prop-2-enyl)-1,3,5-triazinan-1-ium-2,4,6-trione

C15H20N3O5+ — CID 87342161

IUPAC1,3-bis(oxiran-2-ylmethyl)-1,5-bis(prop-2-enyl)-1,3,5-triazinan-1-ium-2,4,6-trione
SMILESC=CCN1C(=O)N(CC2CO2)C(=O)[N+](CC=C)(CC2CO2)C1=O
InChIInChI=1S/C15H20N3O5/c1-3-5-16-13(19)17(7-11-9-22-11)15(21)18(6-4-2,14(16)20)8-12-10-23-12/h3-4,11-12H,1-2,5-10H2/q+1
InChIKeyVYQRZXWECIOACI-UHFFFAOYSA-N
MW322.34 g/mol
LogP0.95
Rot. Bonds8

About 1,3-bis(oxiran-2-ylmethyl)-1,5-bis(prop-2-enyl)-1,3,5-triazinan-1-ium-2,4,6-trione

1,3-bis(oxiran-2-ylmethyl)-1,5-bis(prop-2-enyl)-1,3,5-triazinan-1-ium-2,4,6-trione (PubChem CID 87342161) has the molecular formula C15H20N3O5+ and a molecular weight of 322.34 g/mol. Its IUPAC name is 1,3-bis(oxiran-2-ylmethyl)-1,5-bis(prop-2-enyl)-1,3,5-triazinan-1-ium-2,4,6-trione.

Molecular Properties

Compound Name1,3-bis(oxiran-2-ylmethyl)-1,5-bis(prop-2-enyl)-1,3,5-triazinan-1-ium-2,4,6-trione
PubChem CID87342161
Molecular FormulaC15H20N3O5+
Molecular Weight322.34 g/mol
Exact Mass322.14
IUPAC Name1,3-bis(oxiran-2-ylmethyl)-1,5-bis(prop-2-enyl)-1,3,5-triazinan-1-ium-2,4,6-trione
SMILESC=CCN1C(=O)N(CC2CO2)C(=O)[N+](CC=C)(CC2CO2)C1=O
InChIInChI=1S/C15H20N3O5/c1-3-5-16-13(19)17(7-11-9-22-11)15(21)18(6-4-2,14(16)20)8-12-10-23-12/h3-4,11-12H,1-2,5-10H2/q+1
InChIKeyVYQRZXWECIOACI-UHFFFAOYSA-N
XLogP0.95
TPSA82.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1,1,3,5-tetrakis(prop-2-enyl)-1,3,5-triazinan-1-ium-2,4,6-trione
CID 90198430
1,3-bis(prop-2-enyl)-1,3-diazetidine-2,4-dione
CID 15620660
1-methyl-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione;1-(oxiran-2-ylmethyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 157315329
1-(oxetan-2-yl)-3-(oxiran-2-ylmethyl)-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione
CID 134260120
1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazepane-2,4,6-trione
CID 147689392
1-(oxiran-2-ylmethyl)-3,5-bis[[(2R)-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione
CID 22088527
3-but-3-enyl-6-methylidene-1,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4-dione
CID 143077874
3-[[(2R)-oxiran-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 130493104
1,3,5-tris(prop-2-enyl)-1,3,5-triazinane-2,4-dione
CID 15051391
(3R)-3-methyl-1-prop-2-enylpyrrolidine-2,5-dione
CID 15757783
1-(oxiran-2-ylmethyl)-3,5-bis[(Z)-prop-1-enyl]-1,3,5-triazinane-2,4,6-trione
CID 88695122
5-ethyl-5-methyl-1,3-bis(oxiran-2-ylmethyl)imidazolidine-2,4-dione
CID 27204

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(oxiran-2-ylmethyl)-1,5-bis(prop-2-enyl)-1,3,5-triazinan-1-ium-2,4,6-trione?
The IUPAC name of 1,3-bis(oxiran-2-ylmethyl)-1,5-bis(prop-2-enyl)-1,3,5-triazinan-1-ium-2,4,6-trione (CID 87342161) is 1,3-bis(oxiran-2-ylmethyl)-1,5-bis(prop-2-enyl)-1,3,5-triazinan-1-ium-2,4,6-trione.
What is the SMILES notation for 1,3-bis(oxiran-2-ylmethyl)-1,5-bis(prop-2-enyl)-1,3,5-triazinan-1-ium-2,4,6-trione?
The canonical SMILES for 1,3-bis(oxiran-2-ylmethyl)-1,5-bis(prop-2-enyl)-1,3,5-triazinan-1-ium-2,4,6-trione is C=CCN1C(=O)N(CC2CO2)C(=O)[N+](CC=C)(CC2CO2)C1=O.
What is the InChIKey of 1,3-bis(oxiran-2-ylmethyl)-1,5-bis(prop-2-enyl)-1,3,5-triazinan-1-ium-2,4,6-trione?
The InChIKey is VYQRZXWECIOACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N3O5/c1-3-5-16-13(19)17(7-11-9-22-11)15(21)18(6-4-2,14(16)20)8-12-10-23-12/h3-4,11-12H,1-2,5-10H2/q+1.
What are the key properties of 1,3-bis(oxiran-2-ylmethyl)-1,5-bis(prop-2-enyl)-1,3,5-triazinan-1-ium-2,4,6-trione?
1,3-bis(oxiran-2-ylmethyl)-1,5-bis(prop-2-enyl)-1,3,5-triazinan-1-ium-2,4,6-trione has a molecular weight of 322.34 g/mol, XLogP of 0.95, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(oxiran-2-ylmethyl)-1,5-bis(prop-2-enyl)-1,3,5-triazinan-1-ium-2,4,6-trione is sourced from PubChem (CID 87342161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).