1,1-bis(9-isocyanatononyl)cyclohexane

C26H46N2O2 — CID 150726745

IUPAC1,1-bis(9-isocyanatononyl)cyclohexane
SMILESO=C=NCCCCCCCCCC1(CCCCCCCCCN=C=O)CCCCC1
InChIInChI=1S/C26H46N2O2/c29-24-27-22-16-9-5-1-3-7-12-18-26(20-14-11-15-21-26)19-13-8-4-2-6-10-17-23-28-25-30/h1-23H2
InChIKeyJQZFUUCEINNQED-UHFFFAOYSA-N
MW418.67 g/mol
LogP7.85
Rot. Bonds20

About 1,1-bis(9-isocyanatononyl)cyclohexane

1,1-bis(9-isocyanatononyl)cyclohexane (PubChem CID 150726745) has the molecular formula C26H46N2O2 and a molecular weight of 418.67 g/mol. Its IUPAC name is 1,1-bis(9-isocyanatononyl)cyclohexane.

Molecular Properties

Compound Name1,1-bis(9-isocyanatononyl)cyclohexane
PubChem CID150726745
Molecular FormulaC26H46N2O2
Molecular Weight418.67 g/mol
Exact Mass418.36
IUPAC Name1,1-bis(9-isocyanatononyl)cyclohexane
SMILESO=C=NCCCCCCCCCC1(CCCCCCCCCN=C=O)CCCCC1
InChIInChI=1S/C26H46N2O2/c29-24-27-22-16-9-5-1-3-7-12-18-26(20-14-11-15-21-26)19-13-8-4-2-6-10-17-23-28-25-30/h1-23H2
InChIKeyJQZFUUCEINNQED-UHFFFAOYSA-N
XLogP7.85
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.67
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

1-(9-isocyanatononyl)-1-pentylcyclohexane
CID 21257289
1-(isocyanatomethyl)-1-(3-isocyanatopropyl)cycloheptane
CID 19426414
1-isocyanato-1-(5-isocyanatopentyl)cyclobutane
CID 23179085
1,15-diisocyanatopentadecane
CID 14454785
1,10-diisocyanatodecane;1,12-diisocyanatododecane
CID 126503786
1,6-diisocyanatohexane;1,5-diisocyanatopentane
CID 23110384
1,6-diisocyanatohexane;isocyanatocyclohexane
CID 88803406
1-(2-isocyanatoethyl)-1-isocyanocyclohexane
CID 141301047
cyclohexane;1,1,3,3-tetrakis(isocyanatomethyl)cyclohexane
CID 87845812
14-[1-(13-carboxytridecyl)cyclohexyl]tetradecanoic acid
CID 54174262
1,1-bis(isocyanatomethyl)cyclobutane
CID 20575619
1-bromo-12-isocyanatododecane
CID 88839405

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(9-isocyanatononyl)cyclohexane?
The IUPAC name of 1,1-bis(9-isocyanatononyl)cyclohexane (CID 150726745) is 1,1-bis(9-isocyanatononyl)cyclohexane.
What is the SMILES notation for 1,1-bis(9-isocyanatononyl)cyclohexane?
The canonical SMILES for 1,1-bis(9-isocyanatononyl)cyclohexane is O=C=NCCCCCCCCCC1(CCCCCCCCCN=C=O)CCCCC1.
What is the InChIKey of 1,1-bis(9-isocyanatononyl)cyclohexane?
The InChIKey is JQZFUUCEINNQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46N2O2/c29-24-27-22-16-9-5-1-3-7-12-18-26(20-14-11-15-21-26)19-13-8-4-2-6-10-17-23-28-25-30/h1-23H2.
What are the key properties of 1,1-bis(9-isocyanatononyl)cyclohexane?
1,1-bis(9-isocyanatononyl)cyclohexane has a molecular weight of 418.67 g/mol, XLogP of 7.85, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(9-isocyanatononyl)cyclohexane is sourced from PubChem (CID 150726745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).