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

C24H36N6O6 — CID 58445444

IUPAC1-(1-isocyanatohexyl)-3,5-bis(6-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione
SMILESCCCCCC(N=C=O)n1c(=O)n(CCCCCCN=C=O)c(=O)n(CCCCCCN=C=O)c1=O
InChIInChI=1S/C24H36N6O6/c1-2-3-8-13-21(27-20-33)30-23(35)28(16-11-6-4-9-14-25-18-31)22(34)29(24(30)36)17-12-7-5-10-15-26-19-32/h21H,2-17H2,1H3
InChIKeyJWXCIICKCHTYOX-UHFFFAOYSA-N
MW504.59 g/mol
LogP2.38
Rot. Bonds20

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

1-(1-isocyanatohexyl)-3,5-bis(6-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 58445444) has the molecular formula C24H36N6O6 and a molecular weight of 504.59 g/mol. Its IUPAC name is 1-(1-isocyanatohexyl)-3,5-bis(6-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(1-isocyanatohexyl)-3,5-bis(6-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID58445444
Molecular FormulaC24H36N6O6
Molecular Weight504.59 g/mol
Exact Mass504.27
IUPAC Name1-(1-isocyanatohexyl)-3,5-bis(6-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione
SMILESCCCCCC(N=C=O)n1c(=O)n(CCCCCCN=C=O)c(=O)n(CCCCCCN=C=O)c1=O
InChIInChI=1S/C24H36N6O6/c1-2-3-8-13-21(27-20-33)30-23(35)28(16-11-6-4-9-14-25-18-31)22(34)29(24(30)36)17-12-7-5-10-15-26-19-32/h21H,2-17H2,1H3
InChIKeyJWXCIICKCHTYOX-UHFFFAOYSA-N
XLogP2.38
TPSA154.29 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.59
LogP ≤ 52.38
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-(1-isocyanatohexyl)-3,5-bis(6-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-(1-isocyanatohexyl)-3,5-bis(6-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione (CID 58445444) is 1-(1-isocyanatohexyl)-3,5-bis(6-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-(1-isocyanatohexyl)-3,5-bis(6-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-(1-isocyanatohexyl)-3,5-bis(6-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione is CCCCCC(N=C=O)n1c(=O)n(CCCCCCN=C=O)c(=O)n(CCCCCCN=C=O)c1=O.
What is the InChIKey of 1-(1-isocyanatohexyl)-3,5-bis(6-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is JWXCIICKCHTYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N6O6/c1-2-3-8-13-21(27-20-33)30-23(35)28(16-11-6-4-9-14-25-18-31)22(34)29(24(30)36)17-12-7-5-10-15-26-19-32/h21H,2-17H2,1H3.
What are the key properties of 1-(1-isocyanatohexyl)-3,5-bis(6-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione?
1-(1-isocyanatohexyl)-3,5-bis(6-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 504.59 g/mol, XLogP of 2.38, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-isocyanatohexyl)-3,5-bis(6-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 58445444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).