1,6-diisocyanatohexane;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane

C23H34N4O4 — CID 18000599

IUPAC1,6-diisocyanatohexane;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane
SMILESO=C=NC1CCC(CC2CCC(N=C=O)CC2)CC1.O=C=NCCCCCCN=C=O
InChIInChI=1S/C15H22N2O2.C8H12N2O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19;11-7-9-5-3-1-2-4-6-10-8-12/h12-15H,1-9H2;1-6H2
InChIKeyGZZPDDWGFVULFA-UHFFFAOYSA-N
MW430.55 g/mol
LogP4.38
Rot. Bonds11

About 1,6-diisocyanatohexane;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane

1,6-diisocyanatohexane;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane (PubChem CID 18000599) has the molecular formula C23H34N4O4 and a molecular weight of 430.55 g/mol. Its IUPAC name is 1,6-diisocyanatohexane;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane.

Molecular Properties

Compound Name1,6-diisocyanatohexane;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane
PubChem CID18000599
Molecular FormulaC23H34N4O4
Molecular Weight430.55 g/mol
Exact Mass430.26
IUPAC Name1,6-diisocyanatohexane;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane
SMILESO=C=NC1CCC(CC2CCC(N=C=O)CC2)CC1.O=C=NCCCCCCN=C=O
InChIInChI=1S/C15H22N2O2.C8H12N2O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19;11-7-9-5-3-1-2-4-6-10-8-12/h12-15H,1-9H2;1-6H2
InChIKeyGZZPDDWGFVULFA-UHFFFAOYSA-N
XLogP4.38
TPSA117.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1,6-diisocyanatohexane;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane?
The IUPAC name of 1,6-diisocyanatohexane;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane (CID 18000599) is 1,6-diisocyanatohexane;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane.
What is the SMILES notation for 1,6-diisocyanatohexane;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane?
The canonical SMILES for 1,6-diisocyanatohexane;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane is O=C=NC1CCC(CC2CCC(N=C=O)CC2)CC1.O=C=NCCCCCCN=C=O.
What is the InChIKey of 1,6-diisocyanatohexane;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane?
The InChIKey is GZZPDDWGFVULFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2.C8H12N2O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19;11-7-9-5-3-1-2-4-6-10-8-12/h12-15H,1-9H2;1-6H2.
What are the key properties of 1,6-diisocyanatohexane;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane?
1,6-diisocyanatohexane;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane has a molecular weight of 430.55 g/mol, XLogP of 4.38, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-diisocyanatohexane;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane is sourced from PubChem (CID 18000599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).