1,3-bis[1-(2-isocyanatocyclohexyl)ethyl]-5-[1-(3-isocyanatocyclohexyl)ethyl]-1,3,5-triazinane-2,4,6-trione

C30H42N6O6 — CID 139781187

IUPAC1,3-bis[1-(2-isocyanatocyclohexyl)ethyl]-5-[1-(3-isocyanatocyclohexyl)ethyl]-1,3,5-triazinane-2,4,6-trione
SMILESCC(C1CCCC(N=C=O)C1)n1c(=O)n(C(C)C2CCCCC2N=C=O)c(=O)n(C(C)C2CCCCC2N=C=O)c1=O
InChIInChI=1S/C30H42N6O6/c1-19(22-9-8-10-23(15-22)31-16-37)34-28(40)35(20(2)24-11-4-6-13-26(24)32-17-38)30(42)36(29(34)41)21(3)25-12-5-7-14-27(25)33-18-39/h19-27H,4-15H2,1-3H3
InChIKeyDKMGHICSTFHFHQ-UHFFFAOYSA-N
MW582.70 g/mol
LogP3.54
Rot. Bonds9

About 1,3-bis[1-(2-isocyanatocyclohexyl)ethyl]-5-[1-(3-isocyanatocyclohexyl)ethyl]-1,3,5-triazinane-2,4,6-trione

1,3-bis[1-(2-isocyanatocyclohexyl)ethyl]-5-[1-(3-isocyanatocyclohexyl)ethyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 139781187) has the molecular formula C30H42N6O6 and a molecular weight of 582.70 g/mol. Its IUPAC name is 1,3-bis[1-(2-isocyanatocyclohexyl)ethyl]-5-[1-(3-isocyanatocyclohexyl)ethyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-bis[1-(2-isocyanatocyclohexyl)ethyl]-5-[1-(3-isocyanatocyclohexyl)ethyl]-1,3,5-triazinane-2,4,6-trione
PubChem CID139781187
Molecular FormulaC30H42N6O6
Molecular Weight582.70 g/mol
Exact Mass582.32
IUPAC Name1,3-bis[1-(2-isocyanatocyclohexyl)ethyl]-5-[1-(3-isocyanatocyclohexyl)ethyl]-1,3,5-triazinane-2,4,6-trione
SMILESCC(C1CCCC(N=C=O)C1)n1c(=O)n(C(C)C2CCCCC2N=C=O)c(=O)n(C(C)C2CCCCC2N=C=O)c1=O
InChIInChI=1S/C30H42N6O6/c1-19(22-9-8-10-23(15-22)31-16-37)34-28(40)35(20(2)24-11-4-6-13-26(24)32-17-38)30(42)36(29(34)41)21(3)25-12-5-7-14-27(25)33-18-39/h19-27H,4-15H2,1-3H3
InChIKeyDKMGHICSTFHFHQ-UHFFFAOYSA-N
XLogP3.54
TPSA154.29 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.70
LogP ≤ 53.54
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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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[1-(2-isocyanatocyclohexyl)ethyl]-5-[1-(3-isocyanatocyclohexyl)ethyl]-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3-bis[1-(2-isocyanatocyclohexyl)ethyl]-5-[1-(3-isocyanatocyclohexyl)ethyl]-1,3,5-triazinane-2,4,6-trione (CID 139781187) is 1,3-bis[1-(2-isocyanatocyclohexyl)ethyl]-5-[1-(3-isocyanatocyclohexyl)ethyl]-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3-bis[1-(2-isocyanatocyclohexyl)ethyl]-5-[1-(3-isocyanatocyclohexyl)ethyl]-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3-bis[1-(2-isocyanatocyclohexyl)ethyl]-5-[1-(3-isocyanatocyclohexyl)ethyl]-1,3,5-triazinane-2,4,6-trione is CC(C1CCCC(N=C=O)C1)n1c(=O)n(C(C)C2CCCCC2N=C=O)c(=O)n(C(C)C2CCCCC2N=C=O)c1=O.
What is the InChIKey of 1,3-bis[1-(2-isocyanatocyclohexyl)ethyl]-5-[1-(3-isocyanatocyclohexyl)ethyl]-1,3,5-triazinane-2,4,6-trione?
The InChIKey is DKMGHICSTFHFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N6O6/c1-19(22-9-8-10-23(15-22)31-16-37)34-28(40)35(20(2)24-11-4-6-13-26(24)32-17-38)30(42)36(29(34)41)21(3)25-12-5-7-14-27(25)33-18-39/h19-27H,4-15H2,1-3H3.
What are the key properties of 1,3-bis[1-(2-isocyanatocyclohexyl)ethyl]-5-[1-(3-isocyanatocyclohexyl)ethyl]-1,3,5-triazinane-2,4,6-trione?
1,3-bis[1-(2-isocyanatocyclohexyl)ethyl]-5-[1-(3-isocyanatocyclohexyl)ethyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 582.70 g/mol, XLogP of 3.54, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[1-(2-isocyanatocyclohexyl)ethyl]-5-[1-(3-isocyanatocyclohexyl)ethyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 139781187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).