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

C30H42N6O6 — CID 139781159

IUPAC1-[1-(3-isocyanatocyclohexyl)ethyl]-3,5-bis[1-(4-isocyanatocyclohexyl)ethyl]-1,3,5-triazinane-2,4,6-trione
SMILESCC(C1CCC(N=C=O)CC1)n1c(=O)n(C(C)C2CCC(N=C=O)CC2)c(=O)n(C(C)C2CCCC(N=C=O)C2)c1=O
InChIInChI=1S/C30H42N6O6/c1-19(22-7-11-25(12-8-22)31-16-37)34-28(40)35(20(2)23-9-13-26(14-10-23)32-17-38)30(42)36(29(34)41)21(3)24-5-4-6-27(15-24)33-18-39/h19-27H,4-15H2,1-3H3
InChIKeyBUTKCLVXHJWELU-UHFFFAOYSA-N
MW582.70 g/mol
LogP3.54
Rot. Bonds9

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

1-[1-(3-isocyanatocyclohexyl)ethyl]-3,5-bis[1-(4-isocyanatocyclohexyl)ethyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 139781159) has the molecular formula C30H42N6O6 and a molecular weight of 582.70 g/mol. Its IUPAC name is 1-[1-(3-isocyanatocyclohexyl)ethyl]-3,5-bis[1-(4-isocyanatocyclohexyl)ethyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[1-(3-isocyanatocyclohexyl)ethyl]-3,5-bis[1-(4-isocyanatocyclohexyl)ethyl]-1,3,5-triazinane-2,4,6-trione
PubChem CID139781159
Molecular FormulaC30H42N6O6
Molecular Weight582.70 g/mol
Exact Mass582.32
IUPAC Name1-[1-(3-isocyanatocyclohexyl)ethyl]-3,5-bis[1-(4-isocyanatocyclohexyl)ethyl]-1,3,5-triazinane-2,4,6-trione
SMILESCC(C1CCC(N=C=O)CC1)n1c(=O)n(C(C)C2CCC(N=C=O)CC2)c(=O)n(C(C)C2CCCC(N=C=O)C2)c1=O
InChIInChI=1S/C30H42N6O6/c1-19(22-7-11-25(12-8-22)31-16-37)34-28(40)35(20(2)23-9-13-26(14-10-23)32-17-38)30(42)36(29(34)41)21(3)24-5-4-6-27(15-24)33-18-39/h19-27H,4-15H2,1-3H3
InChIKeyBUTKCLVXHJWELU-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-[1-(3-isocyanatocyclohexyl)ethyl]-3,5-bis[1-(4-isocyanatocyclohexyl)ethyl]-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-[1-(3-isocyanatocyclohexyl)ethyl]-3,5-bis[1-(4-isocyanatocyclohexyl)ethyl]-1,3,5-triazinane-2,4,6-trione (CID 139781159) is 1-[1-(3-isocyanatocyclohexyl)ethyl]-3,5-bis[1-(4-isocyanatocyclohexyl)ethyl]-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-[1-(3-isocyanatocyclohexyl)ethyl]-3,5-bis[1-(4-isocyanatocyclohexyl)ethyl]-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-[1-(3-isocyanatocyclohexyl)ethyl]-3,5-bis[1-(4-isocyanatocyclohexyl)ethyl]-1,3,5-triazinane-2,4,6-trione is CC(C1CCC(N=C=O)CC1)n1c(=O)n(C(C)C2CCC(N=C=O)CC2)c(=O)n(C(C)C2CCCC(N=C=O)C2)c1=O.
What is the InChIKey of 1-[1-(3-isocyanatocyclohexyl)ethyl]-3,5-bis[1-(4-isocyanatocyclohexyl)ethyl]-1,3,5-triazinane-2,4,6-trione?
The InChIKey is BUTKCLVXHJWELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N6O6/c1-19(22-7-11-25(12-8-22)31-16-37)34-28(40)35(20(2)23-9-13-26(14-10-23)32-17-38)30(42)36(29(34)41)21(3)24-5-4-6-27(15-24)33-18-39/h19-27H,4-15H2,1-3H3.
What are the key properties of 1-[1-(3-isocyanatocyclohexyl)ethyl]-3,5-bis[1-(4-isocyanatocyclohexyl)ethyl]-1,3,5-triazinane-2,4,6-trione?
1-[1-(3-isocyanatocyclohexyl)ethyl]-3,5-bis[1-(4-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-[1-(3-isocyanatocyclohexyl)ethyl]-3,5-bis[1-(4-isocyanatocyclohexyl)ethyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 139781159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).