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

C24H36N6O6 — CID 22186244

IUPAC1,3,5-tris(1-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione
SMILESCCCCCC(N=C=O)n1c(=O)n(C(CCCCC)N=C=O)c(=O)n(C(CCCCC)N=C=O)c1=O
InChIInChI=1S/C24H36N6O6/c1-4-7-10-13-19(25-16-31)28-22(34)29(20(26-17-32)14-11-8-5-2)24(36)30(23(28)35)21(27-18-33)15-12-9-6-3/h19-21H,4-15H2,1-3H3
InChIKeyHGRBYJMJLJMHRH-UHFFFAOYSA-N
MW504.59 g/mol
LogP3.42
Rot. Bonds18

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

1,3,5-tris(1-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 22186244) has the molecular formula C24H36N6O6 and a molecular weight of 504.59 g/mol. Its IUPAC name is 1,3,5-tris(1-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3,5-tris(1-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID22186244
Molecular FormulaC24H36N6O6
Molecular Weight504.59 g/mol
Exact Mass504.27
IUPAC Name1,3,5-tris(1-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione
SMILESCCCCCC(N=C=O)n1c(=O)n(C(CCCCC)N=C=O)c(=O)n(C(CCCCC)N=C=O)c1=O
InChIInChI=1S/C24H36N6O6/c1-4-7-10-13-19(25-16-31)28-22(34)29(20(26-17-32)14-11-8-5-2)24(36)30(23(28)35)21(27-18-33)15-12-9-6-3/h19-21H,4-15H2,1-3H3
InChIKeyHGRBYJMJLJMHRH-UHFFFAOYSA-N
XLogP3.42
TPSA154.29 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.59
LogP ≤ 53.42
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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Related Compounds

Tris(6-isocyanatohexyl)isocyanurate
CID 77411
2H-1,3,5-Oxadiazine-2,4,6(3H,5H)-trione, 3,5-bis(6-isocyanatohexyl)-
CID 170876
1,3,5-Trihexyl-1,3,5-triazinane-2,4,6-trione
CID 14532049
1,3,5-Tridodecyl-1,3,5-triazinane-2,4,6-trione
CID 21530068
1-(1,6-Diisocyanatohexyl)-1,3,5-triazinane-2,4,6-trione
CID 57065926
1,3,5-Trioctadecyl-1,3,5-triazinane-2,4,6-trione
CID 134915945
1,3,5-Trihexadecyl-1,3,5-triazinane-2,4-dione
CID 21574860
1,3,5-Tripentyl-1,3,5-triazinane-2,4,6-trione
CID 12405268
1,3,5-Trioctyl-1,3,5-triazinane-2,4,6-trione
CID 12405269
1-(6-Isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione
CID 18461959
1-(6,6,6-Triisocyanatohexyl)-1,3,5-triazinane-2,4,6-trione
CID 19609599
1,3,5-Tris(6-isocyanatohexyl)-1,3,5-triazine
CID 20239270

Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris(1-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3,5-tris(1-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione (CID 22186244) is 1,3,5-tris(1-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3,5-tris(1-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3,5-tris(1-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione is CCCCCC(N=C=O)n1c(=O)n(C(CCCCC)N=C=O)c(=O)n(C(CCCCC)N=C=O)c1=O.
What is the InChIKey of 1,3,5-tris(1-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is HGRBYJMJLJMHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N6O6/c1-4-7-10-13-19(25-16-31)28-22(34)29(20(26-17-32)14-11-8-5-2)24(36)30(23(28)35)21(27-18-33)15-12-9-6-3/h19-21H,4-15H2,1-3H3.
What are the key properties of 1,3,5-tris(1-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione?
1,3,5-tris(1-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 504.59 g/mol, XLogP of 3.42, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris(1-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 22186244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).