1,3-bis[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]-5-[(1,3,3,5-tetramethylcyclohexyl)methyl]-1,3,5-triazinane-2,4,6-trione

C36H57N5O5 — CID 59707489

IUPAC1,3-bis[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]-5-[(1,3,3,5-tetramethylcyclohexyl)methyl]-1,3,5-triazinane-2,4,6-trione
SMILESCC1CC(C)(C)CC(C)(Cn2c(=O)n(CC3(C)CC(N=C=O)CC(C)(C)C3)c(=O)n(CC3(C)CC(N=C=O)CC(C)(C)C3)c2=O)C1
InChIInChI=1S/C36H57N5O5/c1-25-11-31(2,3)17-34(8,12-25)20-39-28(44)40(21-35(9)15-26(37-23-42)13-32(4,5)18-35)30(46)41(29(39)45)22-36(10)16-27(38-24-43)14-33(6,7)19-36/h25-27H,11-22H2,1-10H3
InChIKeyNYDXXIKEKBVGFZ-UHFFFAOYSA-N
MW639.88 g/mol
LogP5.87
Rot. Bonds8

About 1,3-bis[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]-5-[(1,3,3,5-tetramethylcyclohexyl)methyl]-1,3,5-triazinane-2,4,6-trione

1,3-bis[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]-5-[(1,3,3,5-tetramethylcyclohexyl)methyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 59707489) has the molecular formula C36H57N5O5 and a molecular weight of 639.88 g/mol. Its IUPAC name is 1,3-bis[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]-5-[(1,3,3,5-tetramethylcyclohexyl)methyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-bis[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]-5-[(1,3,3,5-tetramethylcyclohexyl)methyl]-1,3,5-triazinane-2,4,6-trione
PubChem CID59707489
Molecular FormulaC36H57N5O5
Molecular Weight639.88 g/mol
Exact Mass639.44
IUPAC Name1,3-bis[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]-5-[(1,3,3,5-tetramethylcyclohexyl)methyl]-1,3,5-triazinane-2,4,6-trione
SMILESCC1CC(C)(C)CC(C)(Cn2c(=O)n(CC3(C)CC(N=C=O)CC(C)(C)C3)c(=O)n(CC3(C)CC(N=C=O)CC(C)(C)C3)c2=O)C1
InChIInChI=1S/C36H57N5O5/c1-25-11-31(2,3)17-34(8,12-25)20-39-28(44)40(21-35(9)15-26(37-23-42)13-32(4,5)18-35)30(46)41(29(39)45)22-36(10)16-27(38-24-43)14-33(6,7)19-36/h25-27H,11-22H2,1-10H3
InChIKeyNYDXXIKEKBVGFZ-UHFFFAOYSA-N
XLogP5.87
TPSA124.86 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.88
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]-5-[(1,3,3,5-tetramethylcyclohexyl)methyl]-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3-bis[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]-5-[(1,3,3,5-tetramethylcyclohexyl)methyl]-1,3,5-triazinane-2,4,6-trione (CID 59707489) is 1,3-bis[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]-5-[(1,3,3,5-tetramethylcyclohexyl)methyl]-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3-bis[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]-5-[(1,3,3,5-tetramethylcyclohexyl)methyl]-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3-bis[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]-5-[(1,3,3,5-tetramethylcyclohexyl)methyl]-1,3,5-triazinane-2,4,6-trione is CC1CC(C)(C)CC(C)(Cn2c(=O)n(CC3(C)CC(N=C=O)CC(C)(C)C3)c(=O)n(CC3(C)CC(N=C=O)CC(C)(C)C3)c2=O)C1.
What is the InChIKey of 1,3-bis[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]-5-[(1,3,3,5-tetramethylcyclohexyl)methyl]-1,3,5-triazinane-2,4,6-trione?
The InChIKey is NYDXXIKEKBVGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H57N5O5/c1-25-11-31(2,3)17-34(8,12-25)20-39-28(44)40(21-35(9)15-26(37-23-42)13-32(4,5)18-35)30(46)41(29(39)45)22-36(10)16-27(38-24-43)14-33(6,7)19-36/h25-27H,11-22H2,1-10H3.
What are the key properties of 1,3-bis[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]-5-[(1,3,3,5-tetramethylcyclohexyl)methyl]-1,3,5-triazinane-2,4,6-trione?
1,3-bis[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]-5-[(1,3,3,5-tetramethylcyclohexyl)methyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 639.88 g/mol, XLogP of 5.87, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]-5-[(1,3,3,5-tetramethylcyclohexyl)methyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 59707489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).