2,5-bis(cyclohexylamino)cyclohexa-2,5-diene-1,4-dione

C18H26N2O2 — CID 3504136

IUPAC2,5-bis(cyclohexylamino)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=C(NC2CCCCC2)C(=O)C=C1NC1CCCCC1
InChIInChI=1S/C18H26N2O2/c21-17-12-16(20-14-9-5-2-6-10-14)18(22)11-15(17)19-13-7-3-1-4-8-13/h11-14,19-20H,1-10H2
InChIKeyXLIUAPHHAGSADZ-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.75
Rot. Bonds4

About 2,5-bis(cyclohexylamino)cyclohexa-2,5-diene-1,4-dione

2,5-bis(cyclohexylamino)cyclohexa-2,5-diene-1,4-dione (PubChem CID 3504136) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 2,5-bis(cyclohexylamino)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-bis(cyclohexylamino)cyclohexa-2,5-diene-1,4-dione
PubChem CID3504136
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name2,5-bis(cyclohexylamino)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=C(NC2CCCCC2)C(=O)C=C1NC1CCCCC1
InChIInChI=1S/C18H26N2O2/c21-17-12-16(20-14-9-5-2-6-10-14)18(22)11-15(17)19-13-7-3-1-4-8-13/h11-14,19-20H,1-10H2
InChIKeyXLIUAPHHAGSADZ-UHFFFAOYSA-N
XLogP2.75
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis(cyclohexylamino)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-bis(cyclohexylamino)cyclohexa-2,5-diene-1,4-dione (CID 3504136) is 2,5-bis(cyclohexylamino)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-bis(cyclohexylamino)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-bis(cyclohexylamino)cyclohexa-2,5-diene-1,4-dione is O=C1C=C(NC2CCCCC2)C(=O)C=C1NC1CCCCC1.
What is the InChIKey of 2,5-bis(cyclohexylamino)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is XLIUAPHHAGSADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c21-17-12-16(20-14-9-5-2-6-10-14)18(22)11-15(17)19-13-7-3-1-4-8-13/h11-14,19-20H,1-10H2.
What are the key properties of 2,5-bis(cyclohexylamino)cyclohexa-2,5-diene-1,4-dione?
2,5-bis(cyclohexylamino)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 302.42 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(cyclohexylamino)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 3504136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).