1,3-dihexyl-5-methyl-1,3,5-triazinane-2,4,6-trione

C16H29N3O3 — CID 140791594

IUPAC1,3-dihexyl-5-methyl-1,3,5-triazinane-2,4,6-trione
SMILESCCCCCCn1c(=O)n(C)c(=O)n(CCCCCC)c1=O
InChIInChI=1S/C16H29N3O3/c1-4-6-8-10-12-18-14(20)17(3)15(21)19(16(18)22)13-11-9-7-5-2/h4-13H2,1-3H3
InChIKeyAXNLEDIRUDKGOW-UHFFFAOYSA-N
MW311.43 g/mol
LogP1.87
Rot. Bonds10

About 1,3-dihexyl-5-methyl-1,3,5-triazinane-2,4,6-trione

1,3-dihexyl-5-methyl-1,3,5-triazinane-2,4,6-trione (PubChem CID 140791594) has the molecular formula C16H29N3O3 and a molecular weight of 311.43 g/mol. Its IUPAC name is 1,3-dihexyl-5-methyl-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-dihexyl-5-methyl-1,3,5-triazinane-2,4,6-trione
PubChem CID140791594
Molecular FormulaC16H29N3O3
Molecular Weight311.43 g/mol
Exact Mass311.22
IUPAC Name1,3-dihexyl-5-methyl-1,3,5-triazinane-2,4,6-trione
SMILESCCCCCCn1c(=O)n(C)c(=O)n(CCCCCC)c1=O
InChIInChI=1S/C16H29N3O3/c1-4-6-8-10-12-18-14(20)17(3)15(21)19(16(18)22)13-11-9-7-5-2/h4-13H2,1-3H3
InChIKeyAXNLEDIRUDKGOW-UHFFFAOYSA-N
XLogP1.87
TPSA66.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1,3-dihexyl-5-methyl-1,3,5-triazinane-2,4,6-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methane;molecular iodine;1,3,5-triheptyl-1,3,5-triazinane-2,4,6-trione
CID 161402210
1-methyl-3-nonyl-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione
CID 90337163
1-ethyl-3,5-diheptyl-1,3,5-triazinane-2,4,6-trione;methane
CID 160918747
1-butyl-3-ethyl-5-methyl-1,3,5-triazinane-2,4,6-trione
CID 166726321
1,3-bis(5-bromopentyl)-5-methyl-1,3,5-triazinane-2,4,6-trione
CID 15472270
1,3-dihexyl-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
CID 138624753
1-hexyl-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
CID 172864301
1-decyl-3-methylbenzimidazol-2-one
CID 116621203
1-methyl-3-nonylbenzimidazol-2-one
CID 116621127
1,3-bis(3-hydroxypropyl)-5-methyl-1,3,5-triazinane-2,4,6-trione
CID 12062943
1-pentyl-3,5-bis(4-trimethoxysilylbutyl)-1,3,5-triazinane-2,4,6-trione
CID 157177378
3-dodecyl-4-hydroxy-1-methylimidazol-2-one
CID 91073512

Frequently Asked Questions

What is the IUPAC name of 1,3-dihexyl-5-methyl-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3-dihexyl-5-methyl-1,3,5-triazinane-2,4,6-trione (CID 140791594) is 1,3-dihexyl-5-methyl-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3-dihexyl-5-methyl-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3-dihexyl-5-methyl-1,3,5-triazinane-2,4,6-trione is CCCCCCn1c(=O)n(C)c(=O)n(CCCCCC)c1=O.
What is the InChIKey of 1,3-dihexyl-5-methyl-1,3,5-triazinane-2,4,6-trione?
The InChIKey is AXNLEDIRUDKGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O3/c1-4-6-8-10-12-18-14(20)17(3)15(21)19(16(18)22)13-11-9-7-5-2/h4-13H2,1-3H3.
What are the key properties of 1,3-dihexyl-5-methyl-1,3,5-triazinane-2,4,6-trione?
1,3-dihexyl-5-methyl-1,3,5-triazinane-2,4,6-trione has a molecular weight of 311.43 g/mol, XLogP of 1.87, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihexyl-5-methyl-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 140791594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).