1,3-dihexyl-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione

C18H31N3O4 — CID 138624753

IUPAC1,3-dihexyl-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
SMILESCCCCCCn1c(=O)n(CCCCCC)c(=O)n(CC2CO2)c1=O
InChIInChI=1S/C18H31N3O4/c1-3-5-7-9-11-19-16(22)20(12-10-8-6-4-2)18(24)21(17(19)23)13-15-14-25-15/h15H,3-14H2,1-2H3
InChIKeySUZGHIJEKIKZRX-UHFFFAOYSA-N
MW353.46 g/mol
LogP1.73
Rot. Bonds12

About 1,3-dihexyl-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione

1,3-dihexyl-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 138624753) has the molecular formula C18H31N3O4 and a molecular weight of 353.46 g/mol. Its IUPAC name is 1,3-dihexyl-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-dihexyl-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID138624753
Molecular FormulaC18H31N3O4
Molecular Weight353.46 g/mol
Exact Mass353.23
IUPAC Name1,3-dihexyl-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
SMILESCCCCCCn1c(=O)n(CCCCCC)c(=O)n(CC2CO2)c1=O
InChIInChI=1S/C18H31N3O4/c1-3-5-7-9-11-19-16(22)20(12-10-8-6-4-2)18(24)21(17(19)23)13-15-14-25-15/h15H,3-14H2,1-2H3
InChIKeySUZGHIJEKIKZRX-UHFFFAOYSA-N
XLogP1.73
TPSA78.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-hexyl-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
CID 172864301
1-(oxiran-2-ylmethyl)-3,5-bis[3-(oxiran-2-yl)propyl]-1,3,5-triazinane-2,4,6-trione
CID 171460051
1-(oxiran-2-ylmethyl)-3,5-bis[[(2R)-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione
CID 22088527
1-(3-hydroxypropyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
CID 58435316
1,3-dihexyl-5-methyl-1,3,5-triazinane-2,4,6-trione
CID 140791594
methane;molecular iodine;1,3,5-triheptyl-1,3,5-triazinane-2,4,6-trione
CID 161402210
1-ethyl-3,5-diheptyl-1,3,5-triazinane-2,4,6-trione;methane
CID 160918747
1-chloro-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
CID 86255042
N,N-dimethyl-1-(oxiran-2-yl)methanamine;1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
CID 160936317
1,3-dimethyl-5-[4-(oxiran-2-yl)butyl]-1,3,5-triazinane-2,4,6-trione;1,3-dimethyl-5-[3-(oxiran-2-yl)propyl]-1,3,5-triazinane-2,4,6-trione;1-methyl-3,5-bis[4-(oxiran-2-yl)butyl]-1,3,5-triazinane-2,4,6-trione;1-methyl-3,5-bis[3-(oxiran-2-yl)propyl]-1,3,5-triazinane-2,4,6-trione
CID 161213190
1,3-bis(ethoxymethoxymethyl)-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
CID 138624890
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

Frequently Asked Questions

What is the IUPAC name of 1,3-dihexyl-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3-dihexyl-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione (CID 138624753) is 1,3-dihexyl-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3-dihexyl-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3-dihexyl-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione is CCCCCCn1c(=O)n(CCCCCC)c(=O)n(CC2CO2)c1=O.
What is the InChIKey of 1,3-dihexyl-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is SUZGHIJEKIKZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O4/c1-3-5-7-9-11-19-16(22)20(12-10-8-6-4-2)18(24)21(17(19)23)13-15-14-25-15/h15H,3-14H2,1-2H3.
What are the key properties of 1,3-dihexyl-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?
1,3-dihexyl-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 353.46 g/mol, XLogP of 1.73, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihexyl-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 138624753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).