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

C25H37N5O6 — CID 23394844

IUPAC1,3,5-tris(6-isocyanatohexyl)-1,3-diazinane-2,4,6-trione
SMILESO=C=NCCCCCCC1C(=O)N(CCCCCCN=C=O)C(=O)N(CCCCCCN=C=O)C1=O
InChIInChI=1S/C25H37N5O6/c31-19-26-14-8-2-1-7-13-22-23(34)29(17-11-5-3-9-15-27-20-32)25(36)30(24(22)35)18-12-6-4-10-16-28-21-33/h22H,1-18H2
InChIKeyUKOBDBFAJQSUTD-UHFFFAOYSA-N
MW503.60 g/mol
LogP3.47
Rot. Bonds21

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

1,3,5-tris(6-isocyanatohexyl)-1,3-diazinane-2,4,6-trione (PubChem CID 23394844) has the molecular formula C25H37N5O6 and a molecular weight of 503.60 g/mol. Its IUPAC name is 1,3,5-tris(6-isocyanatohexyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3,5-tris(6-isocyanatohexyl)-1,3-diazinane-2,4,6-trione
PubChem CID23394844
Molecular FormulaC25H37N5O6
Molecular Weight503.60 g/mol
Exact Mass503.27
IUPAC Name1,3,5-tris(6-isocyanatohexyl)-1,3-diazinane-2,4,6-trione
SMILESO=C=NCCCCCCC1C(=O)N(CCCCCCN=C=O)C(=O)N(CCCCCCN=C=O)C1=O
InChIInChI=1S/C25H37N5O6/c31-19-26-14-8-2-1-7-13-22-23(34)29(17-11-5-3-9-15-27-20-32)25(36)30(24(22)35)18-12-6-4-10-16-28-21-33/h22H,1-18H2
InChIKeyUKOBDBFAJQSUTD-UHFFFAOYSA-N
XLogP3.47
TPSA145.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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(6-isocyanatohexyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1,3,5-tris(6-isocyanatohexyl)-1,3-diazinane-2,4,6-trione (CID 23394844) is 1,3,5-tris(6-isocyanatohexyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1,3,5-tris(6-isocyanatohexyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1,3,5-tris(6-isocyanatohexyl)-1,3-diazinane-2,4,6-trione is O=C=NCCCCCCC1C(=O)N(CCCCCCN=C=O)C(=O)N(CCCCCCN=C=O)C1=O.
What is the InChIKey of 1,3,5-tris(6-isocyanatohexyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is UKOBDBFAJQSUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O6/c31-19-26-14-8-2-1-7-13-22-23(34)29(17-11-5-3-9-15-27-20-32)25(36)30(24(22)35)18-12-6-4-10-16-28-21-33/h22H,1-18H2.
What are the key properties of 1,3,5-tris(6-isocyanatohexyl)-1,3-diazinane-2,4,6-trione?
1,3,5-tris(6-isocyanatohexyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 503.60 g/mol, XLogP of 3.47, 21 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris(6-isocyanatohexyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 23394844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).