1,3,5-tris(4-isocyanatobutyl)-1,3,5-triazinane-2,4,6-trione

C18H24N6O6 — CID 23113468

IUPAC1,3,5-tris(4-isocyanatobutyl)-1,3,5-triazinane-2,4,6-trione
SMILESO=C=NCCCCn1c(=O)n(CCCCN=C=O)c(=O)n(CCCCN=C=O)c1=O
InChIInChI=1S/C18H24N6O6/c25-13-19-7-1-4-10-22-16(28)23(11-5-2-8-20-14-26)18(30)24(17(22)29)12-6-3-9-21-15-27/h1-12H2
InChIKeyUIUAHVZNZLTDBD-UHFFFAOYSA-N
MW420.43 g/mol
LogP-0.48
Rot. Bonds15

About 1,3,5-tris(4-isocyanatobutyl)-1,3,5-triazinane-2,4,6-trione

1,3,5-tris(4-isocyanatobutyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 23113468) has the molecular formula C18H24N6O6 and a molecular weight of 420.43 g/mol. Its IUPAC name is 1,3,5-tris(4-isocyanatobutyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3,5-tris(4-isocyanatobutyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID23113468
Molecular FormulaC18H24N6O6
Molecular Weight420.43 g/mol
Exact Mass420.18
IUPAC Name1,3,5-tris(4-isocyanatobutyl)-1,3,5-triazinane-2,4,6-trione
SMILESO=C=NCCCCn1c(=O)n(CCCCN=C=O)c(=O)n(CCCCN=C=O)c1=O
InChIInChI=1S/C18H24N6O6/c25-13-19-7-1-4-10-22-16(28)23(11-5-2-8-20-14-26)18(30)24(17(22)29)12-6-3-9-21-15-27/h1-12H2
InChIKeyUIUAHVZNZLTDBD-UHFFFAOYSA-N
XLogP-0.48
TPSA154.29 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.43
LogP ≤ 5-0.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris(4-isocyanatobutyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3,5-tris(4-isocyanatobutyl)-1,3,5-triazinane-2,4,6-trione (CID 23113468) is 1,3,5-tris(4-isocyanatobutyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3,5-tris(4-isocyanatobutyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3,5-tris(4-isocyanatobutyl)-1,3,5-triazinane-2,4,6-trione is O=C=NCCCCn1c(=O)n(CCCCN=C=O)c(=O)n(CCCCN=C=O)c1=O.
What is the InChIKey of 1,3,5-tris(4-isocyanatobutyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is UIUAHVZNZLTDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O6/c25-13-19-7-1-4-10-22-16(28)23(11-5-2-8-20-14-26)18(30)24(17(22)29)12-6-3-9-21-15-27/h1-12H2.
What are the key properties of 1,3,5-tris(4-isocyanatobutyl)-1,3,5-triazinane-2,4,6-trione?
1,3,5-tris(4-isocyanatobutyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 420.43 g/mol, XLogP of -0.48, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris(4-isocyanatobutyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 23113468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).