1,3,5-tris(1-cyclohexyl-2-isocyanatopropyl)-1,3,5-triazinane-2,4,6-trione

C33H48N6O6 — CID 54560237

IUPAC1,3,5-tris(1-cyclohexyl-2-isocyanatopropyl)-1,3,5-triazinane-2,4,6-trione
SMILESCC(N=C=O)C(C1CCCCC1)n1c(=O)n(C(C2CCCCC2)C(C)N=C=O)c(=O)n(C(C2CCCCC2)C(C)N=C=O)c1=O
InChIInChI=1S/C33H48N6O6/c1-22(34-19-40)28(25-13-7-4-8-14-25)37-31(43)38(29(23(2)35-20-41)26-15-9-5-10-16-26)33(45)39(32(37)44)30(24(3)36-21-42)27-17-11-6-12-18-27/h22-30H,4-18H2,1-3H3
InChIKeyZQANJFDGJFGXFJ-UHFFFAOYSA-N
MW624.78 g/mol
LogP4.71
Rot. Bonds12

About 1,3,5-tris(1-cyclohexyl-2-isocyanatopropyl)-1,3,5-triazinane-2,4,6-trione

1,3,5-tris(1-cyclohexyl-2-isocyanatopropyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 54560237) has the molecular formula C33H48N6O6 and a molecular weight of 624.78 g/mol. Its IUPAC name is 1,3,5-tris(1-cyclohexyl-2-isocyanatopropyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3,5-tris(1-cyclohexyl-2-isocyanatopropyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID54560237
Molecular FormulaC33H48N6O6
Molecular Weight624.78 g/mol
Exact Mass624.36
IUPAC Name1,3,5-tris(1-cyclohexyl-2-isocyanatopropyl)-1,3,5-triazinane-2,4,6-trione
SMILESCC(N=C=O)C(C1CCCCC1)n1c(=O)n(C(C2CCCCC2)C(C)N=C=O)c(=O)n(C(C2CCCCC2)C(C)N=C=O)c1=O
InChIInChI=1S/C33H48N6O6/c1-22(34-19-40)28(25-13-7-4-8-14-25)37-31(43)38(29(23(2)35-20-41)26-15-9-5-10-16-26)33(45)39(32(37)44)30(24(3)36-21-42)27-17-11-6-12-18-27/h22-30H,4-18H2,1-3H3
InChIKeyZQANJFDGJFGXFJ-UHFFFAOYSA-N
XLogP4.71
TPSA154.29 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.78
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-isocyanatoethyl]cyclohexane
CID 51387275
1-isocyanatoethylcycloheptane
CID 84765305
1-(1-cyclohexyl-2-isocyanatobutyl)-1,3,5-triazinane-2,4,6-trione
CID 174411632
2-cycloheptyl-2-isocyanatoacetonitrile
CID 82884888
[cyclohexyl(isocyanato)methyl]cyclohexane;isocyanic acid
CID 175125443
1-[1-(3-isocyanatocyclohexyl)ethyl]-3,5-bis[1-(4-isocyanatocyclohexyl)ethyl]-1,3,5-triazinane-2,4,6-trione
CID 139781159
1,3-bis[1-(2-isocyanatocyclohexyl)ethyl]-5-[1-(3-isocyanatocyclohexyl)ethyl]-1,3,5-triazinane-2,4,6-trione
CID 139781187
(1-cyclohexyl-2-isothiocyanatopropyl)cyclohexane
CID 141179628
4-(1-cyclohexylethyl)-1,1-diisocyanatocyclohexane
CID 22909888
[(1R)-1-isocyanatopentyl]cyclohexane
CID 139402850
1-(1-cyclohexyl-2-isocyanatoethyl)-1,3,5-triazinane-2,4,6-trione
CID 174290534
1-[cyclohexyl(isocyanato)methyl]-4-ethylbenzene
CID 82085183

Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris(1-cyclohexyl-2-isocyanatopropyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3,5-tris(1-cyclohexyl-2-isocyanatopropyl)-1,3,5-triazinane-2,4,6-trione (CID 54560237) is 1,3,5-tris(1-cyclohexyl-2-isocyanatopropyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3,5-tris(1-cyclohexyl-2-isocyanatopropyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3,5-tris(1-cyclohexyl-2-isocyanatopropyl)-1,3,5-triazinane-2,4,6-trione is CC(N=C=O)C(C1CCCCC1)n1c(=O)n(C(C2CCCCC2)C(C)N=C=O)c(=O)n(C(C2CCCCC2)C(C)N=C=O)c1=O.
What is the InChIKey of 1,3,5-tris(1-cyclohexyl-2-isocyanatopropyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is ZQANJFDGJFGXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N6O6/c1-22(34-19-40)28(25-13-7-4-8-14-25)37-31(43)38(29(23(2)35-20-41)26-15-9-5-10-16-26)33(45)39(32(37)44)30(24(3)36-21-42)27-17-11-6-12-18-27/h22-30H,4-18H2,1-3H3.
What are the key properties of 1,3,5-tris(1-cyclohexyl-2-isocyanatopropyl)-1,3,5-triazinane-2,4,6-trione?
1,3,5-tris(1-cyclohexyl-2-isocyanatopropyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 624.78 g/mol, XLogP of 4.71, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris(1-cyclohexyl-2-isocyanatopropyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 54560237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).