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

C14H16N6O6 — CID 58142844

IUPAC1-(1-isocyanatohexyl)-3,5-bis(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione
SMILESCCCCCC(N=C=O)n1c(=O)n(CN=C=O)c(=O)n(CN=C=O)c1=O
InChIInChI=1S/C14H16N6O6/c1-2-3-4-5-11(17-10-23)20-13(25)18(6-15-8-21)12(24)19(14(20)26)7-16-9-22/h11H,2-7H2,1H3
InChIKeyRVWFIHPZTIYYSJ-UHFFFAOYSA-N
MW364.32 g/mol
LogP-0.83
Rot. Bonds10

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

1-(1-isocyanatohexyl)-3,5-bis(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 58142844) has the molecular formula C14H16N6O6 and a molecular weight of 364.32 g/mol. Its IUPAC name is 1-(1-isocyanatohexyl)-3,5-bis(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(1-isocyanatohexyl)-3,5-bis(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID58142844
Molecular FormulaC14H16N6O6
Molecular Weight364.32 g/mol
Exact Mass364.11
IUPAC Name1-(1-isocyanatohexyl)-3,5-bis(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione
SMILESCCCCCC(N=C=O)n1c(=O)n(CN=C=O)c(=O)n(CN=C=O)c1=O
InChIInChI=1S/C14H16N6O6/c1-2-3-4-5-11(17-10-23)20-13(25)18(6-15-8-21)12(24)19(14(20)26)7-16-9-22/h11H,2-7H2,1H3
InChIKeyRVWFIHPZTIYYSJ-UHFFFAOYSA-N
XLogP-0.83
TPSA154.29 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.32
LogP ≤ 5-0.83
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(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-(1-isocyanatohexyl)-3,5-bis(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione (CID 58142844) is 1-(1-isocyanatohexyl)-3,5-bis(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-(1-isocyanatohexyl)-3,5-bis(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-(1-isocyanatohexyl)-3,5-bis(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione is CCCCCC(N=C=O)n1c(=O)n(CN=C=O)c(=O)n(CN=C=O)c1=O.
What is the InChIKey of 1-(1-isocyanatohexyl)-3,5-bis(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is RVWFIHPZTIYYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O6/c1-2-3-4-5-11(17-10-23)20-13(25)18(6-15-8-21)12(24)19(14(20)26)7-16-9-22/h11H,2-7H2,1H3.
What are the key properties of 1-(1-isocyanatohexyl)-3,5-bis(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione?
1-(1-isocyanatohexyl)-3,5-bis(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 364.32 g/mol, XLogP of -0.83, 10 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(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 58142844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).