1-methyl-3-nonyl-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione

C16H27N3O3 — CID 90337163

IUPAC1-methyl-3-nonyl-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione
SMILESC=CCn1c(=O)n(C)c(=O)n(CCCCCCCCC)c1=O
InChIInChI=1S/C16H27N3O3/c1-4-6-7-8-9-10-11-13-19-15(21)17(3)14(20)18(12-5-2)16(19)22/h5H,2,4,6-13H2,1,3H3
InChIKeyHQYMOMIQOJTQNB-UHFFFAOYSA-N
MW309.41 g/mol
LogP1.65
Rot. Bonds10

About 1-methyl-3-nonyl-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione

1-methyl-3-nonyl-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione (PubChem CID 90337163) has the molecular formula C16H27N3O3 and a molecular weight of 309.41 g/mol. Its IUPAC name is 1-methyl-3-nonyl-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-methyl-3-nonyl-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione
PubChem CID90337163
Molecular FormulaC16H27N3O3
Molecular Weight309.41 g/mol
Exact Mass309.21
IUPAC Name1-methyl-3-nonyl-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione
SMILESC=CCn1c(=O)n(C)c(=O)n(CCCCCCCCC)c1=O
InChIInChI=1S/C16H27N3O3/c1-4-6-7-8-9-10-11-13-19-15(21)17(3)14(20)18(12-5-2)16(19)22/h5H,2,4,6-13H2,1,3H3
InChIKeyHQYMOMIQOJTQNB-UHFFFAOYSA-N
XLogP1.65
TPSA66.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 12612565
1,3-dihexyl-5-methyl-1,3,5-triazinane-2,4,6-trione
CID 140791594
1-pentyl-3-prop-2-enyl-5-prop-2-ynyl-1,3,5-triazinane-2,4,6-trione
CID 142822890
1-ethyl-3-methyl-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione;methane
CID 159762511
CID 153322092
CID 153322092
methane;molecular iodine;1,3,5-triheptyl-1,3,5-triazinane-2,4,6-trione
CID 161402210
1-(3-methylsulfanylpropyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 144591781
1-(4,4-dimethylpentyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 89280609
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(prop-2-enyl)-5-(tripentylsilylmethyl)-1,3,5-triazinane-2,4,6-trione
CID 153322078
1,3-diethyl-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione
CID 23042184

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-nonyl-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-methyl-3-nonyl-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione (CID 90337163) is 1-methyl-3-nonyl-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-methyl-3-nonyl-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-methyl-3-nonyl-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione is C=CCn1c(=O)n(C)c(=O)n(CCCCCCCCC)c1=O.
What is the InChIKey of 1-methyl-3-nonyl-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione?
The InChIKey is HQYMOMIQOJTQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O3/c1-4-6-7-8-9-10-11-13-19-15(21)17(3)14(20)18(12-5-2)16(19)22/h5H,2,4,6-13H2,1,3H3.
What are the key properties of 1-methyl-3-nonyl-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione?
1-methyl-3-nonyl-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione has a molecular weight of 309.41 g/mol, XLogP of 1.65, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-nonyl-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 90337163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).