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

C18H27N5O5 — CID 54294096

IUPAC1,3-bis(6-isocyanatohexyl)-5-methyl-1,3,5-triazinane-2,4,6-trione
SMILESCn1c(=O)n(CCCCCCN=C=O)c(=O)n(CCCCCCN=C=O)c1=O
InChIInChI=1S/C18H27N5O5/c1-21-16(26)22(12-8-4-2-6-10-19-14-24)18(28)23(17(21)27)13-9-5-3-7-11-20-15-25/h2-13H2,1H3
InChIKeyRZOKFKREPQXWDV-UHFFFAOYSA-N
MW393.44 g/mol
LogP0.50
Rot. Bonds14

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

1,3-bis(6-isocyanatohexyl)-5-methyl-1,3,5-triazinane-2,4,6-trione (PubChem CID 54294096) has the molecular formula C18H27N5O5 and a molecular weight of 393.44 g/mol. Its IUPAC name is 1,3-bis(6-isocyanatohexyl)-5-methyl-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-bis(6-isocyanatohexyl)-5-methyl-1,3,5-triazinane-2,4,6-trione
PubChem CID54294096
Molecular FormulaC18H27N5O5
Molecular Weight393.44 g/mol
Exact Mass393.20
IUPAC Name1,3-bis(6-isocyanatohexyl)-5-methyl-1,3,5-triazinane-2,4,6-trione
SMILESCn1c(=O)n(CCCCCCN=C=O)c(=O)n(CCCCCCN=C=O)c1=O
InChIInChI=1S/C18H27N5O5/c1-21-16(26)22(12-8-4-2-6-10-19-14-24)18(28)23(17(21)27)13-9-5-3-7-11-20-15-25/h2-13H2,1H3
InChIKeyRZOKFKREPQXWDV-UHFFFAOYSA-N
XLogP0.50
TPSA124.86 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-bis(6-isocyanatohexyl)-5-methyl-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3-bis(6-isocyanatohexyl)-5-methyl-1,3,5-triazinane-2,4,6-trione (CID 54294096) is 1,3-bis(6-isocyanatohexyl)-5-methyl-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3-bis(6-isocyanatohexyl)-5-methyl-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3-bis(6-isocyanatohexyl)-5-methyl-1,3,5-triazinane-2,4,6-trione is Cn1c(=O)n(CCCCCCN=C=O)c(=O)n(CCCCCCN=C=O)c1=O.
What is the InChIKey of 1,3-bis(6-isocyanatohexyl)-5-methyl-1,3,5-triazinane-2,4,6-trione?
The InChIKey is RZOKFKREPQXWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O5/c1-21-16(26)22(12-8-4-2-6-10-19-14-24)18(28)23(17(21)27)13-9-5-3-7-11-20-15-25/h2-13H2,1H3.
What are the key properties of 1,3-bis(6-isocyanatohexyl)-5-methyl-1,3,5-triazinane-2,4,6-trione?
1,3-bis(6-isocyanatohexyl)-5-methyl-1,3,5-triazinane-2,4,6-trione has a molecular weight of 393.44 g/mol, XLogP of 0.50, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(6-isocyanatohexyl)-5-methyl-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 54294096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).