1,3-diisocyanato-1,3,5,5-tetramethylcyclohexane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane

C24H36N4O4 — CID 162172381

IUPAC1,3-diisocyanato-1,3,5,5-tetramethylcyclohexane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
SMILESCC1(C)CC(C)(N=C=O)CC(C)(N=C=O)C1.CC1(C)CC(N=C=O)CC(C)(CN=C=O)C1
InChIInChI=1S/2C12H18N2O2/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15;1-10(2)5-11(3,13-8-15)7-12(4,6-10)14-9-16/h10H,4-7H2,1-3H3;5-7H2,1-4H3
InChIKeyZNYPMQVFGRICAZ-UHFFFAOYSA-N
MW444.58 g/mol
LogP4.63
Rot. Bonds5

About 1,3-diisocyanato-1,3,5,5-tetramethylcyclohexane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane

1,3-diisocyanato-1,3,5,5-tetramethylcyclohexane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane (PubChem CID 162172381) has the molecular formula C24H36N4O4 and a molecular weight of 444.58 g/mol. Its IUPAC name is 1,3-diisocyanato-1,3,5,5-tetramethylcyclohexane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane.

Molecular Properties

Compound Name1,3-diisocyanato-1,3,5,5-tetramethylcyclohexane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
PubChem CID162172381
Molecular FormulaC24H36N4O4
Molecular Weight444.58 g/mol
Exact Mass444.27
IUPAC Name1,3-diisocyanato-1,3,5,5-tetramethylcyclohexane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
SMILESCC1(C)CC(C)(N=C=O)CC(C)(N=C=O)C1.CC1(C)CC(N=C=O)CC(C)(CN=C=O)C1
InChIInChI=1S/2C12H18N2O2/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15;1-10(2)5-11(3,13-8-15)7-12(4,6-10)14-9-16/h10H,4-7H2,1-3H3;5-7H2,1-4H3
InChIKeyZNYPMQVFGRICAZ-UHFFFAOYSA-N
XLogP4.63
TPSA117.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-diisocyanato-1,3,5,5-tetramethylcyclohexane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane?
The IUPAC name of 1,3-diisocyanato-1,3,5,5-tetramethylcyclohexane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane (CID 162172381) is 1,3-diisocyanato-1,3,5,5-tetramethylcyclohexane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane.
What is the SMILES notation for 1,3-diisocyanato-1,3,5,5-tetramethylcyclohexane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane?
The canonical SMILES for 1,3-diisocyanato-1,3,5,5-tetramethylcyclohexane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane is CC1(C)CC(C)(N=C=O)CC(C)(N=C=O)C1.CC1(C)CC(N=C=O)CC(C)(CN=C=O)C1.
What is the InChIKey of 1,3-diisocyanato-1,3,5,5-tetramethylcyclohexane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane?
The InChIKey is ZNYPMQVFGRICAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H18N2O2/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15;1-10(2)5-11(3,13-8-15)7-12(4,6-10)14-9-16/h10H,4-7H2,1-3H3;5-7H2,1-4H3.
What are the key properties of 1,3-diisocyanato-1,3,5,5-tetramethylcyclohexane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane?
1,3-diisocyanato-1,3,5,5-tetramethylcyclohexane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane has a molecular weight of 444.58 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diisocyanato-1,3,5,5-tetramethylcyclohexane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane is sourced from PubChem (CID 162172381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).