3,5-bis(6-isocyanatohexyl)-6-(6-isocyanatohexylimino)-1,3,5-oxadiazinane-2,4-dione

C24H36N6O6 — CID 22641207

IUPAC3,5-bis(6-isocyanatohexyl)-6-(6-isocyanatohexylimino)-1,3,5-oxadiazinane-2,4-dione
SMILESO=C=NCCCCCC/N=c1\oc(=O)n(CCCCCCN=C=O)c(=O)n1CCCCCCN=C=O
InChIInChI=1S/C24H36N6O6/c31-19-25-13-7-1-2-10-16-28-22-29(17-11-5-3-8-14-26-20-32)23(34)30(24(35)36-22)18-12-6-4-9-15-27-21-33/h1-18H2/b28-22-
InChIKeyZAZSZHNIIJWFCO-SLMZUGIISA-N
MW504.59 g/mol
LogP2.19
Rot. Bonds21

About 3,5-bis(6-isocyanatohexyl)-6-(6-isocyanatohexylimino)-1,3,5-oxadiazinane-2,4-dione

3,5-bis(6-isocyanatohexyl)-6-(6-isocyanatohexylimino)-1,3,5-oxadiazinane-2,4-dione (PubChem CID 22641207) has the molecular formula C24H36N6O6 and a molecular weight of 504.59 g/mol. Its IUPAC name is 3,5-bis(6-isocyanatohexyl)-6-(6-isocyanatohexylimino)-1,3,5-oxadiazinane-2,4-dione.

Molecular Properties

Compound Name3,5-bis(6-isocyanatohexyl)-6-(6-isocyanatohexylimino)-1,3,5-oxadiazinane-2,4-dione
PubChem CID22641207
Molecular FormulaC24H36N6O6
Molecular Weight504.59 g/mol
Exact Mass504.27
IUPAC Name3,5-bis(6-isocyanatohexyl)-6-(6-isocyanatohexylimino)-1,3,5-oxadiazinane-2,4-dione
SMILESO=C=NCCCCCC/N=c1\oc(=O)n(CCCCCCN=C=O)c(=O)n1CCCCCCN=C=O
InChIInChI=1S/C24H36N6O6/c31-19-25-13-7-1-2-10-16-28-22-29(17-11-5-3-8-14-26-20-32)23(34)30(24(35)36-22)18-12-6-4-9-15-27-21-33/h1-18H2/b28-22-
InChIKeyZAZSZHNIIJWFCO-SLMZUGIISA-N
XLogP2.19
TPSA157.79 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.59
LogP ≤ 52.19
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 3,5-bis(6-isocyanatohexyl)-6-(6-isocyanatohexylimino)-1,3,5-oxadiazinane-2,4-dione?
The IUPAC name of 3,5-bis(6-isocyanatohexyl)-6-(6-isocyanatohexylimino)-1,3,5-oxadiazinane-2,4-dione (CID 22641207) is 3,5-bis(6-isocyanatohexyl)-6-(6-isocyanatohexylimino)-1,3,5-oxadiazinane-2,4-dione.
What is the SMILES notation for 3,5-bis(6-isocyanatohexyl)-6-(6-isocyanatohexylimino)-1,3,5-oxadiazinane-2,4-dione?
The canonical SMILES for 3,5-bis(6-isocyanatohexyl)-6-(6-isocyanatohexylimino)-1,3,5-oxadiazinane-2,4-dione is O=C=NCCCCCC/N=c1\oc(=O)n(CCCCCCN=C=O)c(=O)n1CCCCCCN=C=O.
What is the InChIKey of 3,5-bis(6-isocyanatohexyl)-6-(6-isocyanatohexylimino)-1,3,5-oxadiazinane-2,4-dione?
The InChIKey is ZAZSZHNIIJWFCO-SLMZUGIISA-N. The full InChI is InChI=1S/C24H36N6O6/c31-19-25-13-7-1-2-10-16-28-22-29(17-11-5-3-8-14-26-20-32)23(34)30(24(35)36-22)18-12-6-4-9-15-27-21-33/h1-18H2/b28-22-.
What are the key properties of 3,5-bis(6-isocyanatohexyl)-6-(6-isocyanatohexylimino)-1,3,5-oxadiazinane-2,4-dione?
3,5-bis(6-isocyanatohexyl)-6-(6-isocyanatohexylimino)-1,3,5-oxadiazinane-2,4-dione has a molecular weight of 504.59 g/mol, XLogP of 2.19, 21 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(6-isocyanatohexyl)-6-(6-isocyanatohexylimino)-1,3,5-oxadiazinane-2,4-dione is sourced from PubChem (CID 22641207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).