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

C14H16N6O6 — CID 21344126

IUPAC1-(6-isocyanatohexyl)-3,5-bis(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione
SMILESO=C=NCCCCCCn1c(=O)n(CN=C=O)c(=O)n(CN=C=O)c1=O
InChIInChI=1S/C14H16N6O6/c21-9-15-5-3-1-2-4-6-18-12(24)19(7-16-10-22)14(26)20(13(18)25)8-17-11-23/h1-8H2
InChIKeyMMTCXGMEFDGHPR-UHFFFAOYSA-N
MW364.32 g/mol
LogP-1.35
Rot. Bonds11

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

1-(6-isocyanatohexyl)-3,5-bis(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 21344126) has the molecular formula C14H16N6O6 and a molecular weight of 364.32 g/mol. Its IUPAC name is 1-(6-isocyanatohexyl)-3,5-bis(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(6-isocyanatohexyl)-3,5-bis(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID21344126
Molecular FormulaC14H16N6O6
Molecular Weight364.32 g/mol
Exact Mass364.11
IUPAC Name1-(6-isocyanatohexyl)-3,5-bis(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione
SMILESO=C=NCCCCCCn1c(=O)n(CN=C=O)c(=O)n(CN=C=O)c1=O
InChIInChI=1S/C14H16N6O6/c21-9-15-5-3-1-2-4-6-18-12(24)19(7-16-10-22)14(26)20(13(18)25)8-17-11-23/h1-8H2
InChIKeyMMTCXGMEFDGHPR-UHFFFAOYSA-N
XLogP-1.35
TPSA154.29 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.32
LogP ≤ 5-1.35
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-(6-isocyanatohexyl)-3,5-bis(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-(6-isocyanatohexyl)-3,5-bis(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione (CID 21344126) is 1-(6-isocyanatohexyl)-3,5-bis(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-(6-isocyanatohexyl)-3,5-bis(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-(6-isocyanatohexyl)-3,5-bis(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione is O=C=NCCCCCCn1c(=O)n(CN=C=O)c(=O)n(CN=C=O)c1=O.
What is the InChIKey of 1-(6-isocyanatohexyl)-3,5-bis(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is MMTCXGMEFDGHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O6/c21-9-15-5-3-1-2-4-6-18-12(24)19(7-16-10-22)14(26)20(13(18)25)8-17-11-23/h1-8H2.
What are the key properties of 1-(6-isocyanatohexyl)-3,5-bis(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione?
1-(6-isocyanatohexyl)-3,5-bis(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 364.32 g/mol, XLogP of -1.35, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-isocyanatohexyl)-3,5-bis(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 21344126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).