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

C18H30N2O2 — CID 21238371

IUPAC2,5-bis(hexylamino)cyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCNC1=CC(=O)C(NCCCCCC)=CC1=O
InChIInChI=1S/C18H30N2O2/c1-3-5-7-9-11-19-15-13-18(22)16(14-17(15)21)20-12-10-8-6-4-2/h13-14,19-20H,3-12H2,1-2H3
InChIKeySTJSBQDBJLFHOJ-UHFFFAOYSA-N
MW306.45 g/mol
LogP3.25
Rot. Bonds12

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

2,5-bis(hexylamino)cyclohexa-2,5-diene-1,4-dione (PubChem CID 21238371) has the molecular formula C18H30N2O2 and a molecular weight of 306.45 g/mol. Its IUPAC name is 2,5-bis(hexylamino)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-bis(hexylamino)cyclohexa-2,5-diene-1,4-dione
PubChem CID21238371
Molecular FormulaC18H30N2O2
Molecular Weight306.45 g/mol
Exact Mass306.23
IUPAC Name2,5-bis(hexylamino)cyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCNC1=CC(=O)C(NCCCCCC)=CC1=O
InChIInChI=1S/C18H30N2O2/c1-3-5-7-9-11-19-15-13-18(22)16(14-17(15)21)20-12-10-8-6-4-2/h13-14,19-20H,3-12H2,1-2H3
InChIKeySTJSBQDBJLFHOJ-UHFFFAOYSA-N
XLogP3.25
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,5-Bis(butylamino)cyclohexa-2,5-diene-1,4-dione
CID 233566
2,5-Bis(pentylamino)cyclohexa-2,5-diene-1,4-dione
CID 67826281
p-Benzoquinone, 2,5-bis((3-(diethylamino)propyl)amino)-
CID 121096
p-Benzoquinone, 2,5-bis((2-(diethylamino)ethyl)amino)-
CID 211590
p-Benzoquinone, 2-((2-(diethylamino)ethyl)amino)-
CID 211595
p-Benzoquinone, 2-((4-(diethylamino)butyl)amino)-5-(methylamino)-
CID 3063568
p-Benzoquinone, 2,5-bis((3-(dipropylamino)propyl)amino)-
CID 3087258
p-Benzoquinone, 2,5-bis((5-(diethylamino)pentyl)amino)-
CID 16206240
p-Benzoquinone, 2,5-bis((4-(diethylamino)butyl)amino)-
CID 16206241
2,5-Bis(3-methylbutylamino)cyclohexa-2,5-diene-1,4-dione
CID 118713177
2,5-Bis(propylamino)cyclohexa-2,5-diene-1,4-dione
CID 2262761
2,5-Cyclohexadiene-1,4-dione, 2,5-bis(cyclohexylamino)-
CID 3504136

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(hexylamino)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-bis(hexylamino)cyclohexa-2,5-diene-1,4-dione (CID 21238371) is 2,5-bis(hexylamino)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-bis(hexylamino)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-bis(hexylamino)cyclohexa-2,5-diene-1,4-dione is CCCCCCNC1=CC(=O)C(NCCCCCC)=CC1=O.
What is the InChIKey of 2,5-bis(hexylamino)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is STJSBQDBJLFHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O2/c1-3-5-7-9-11-19-15-13-18(22)16(14-17(15)21)20-12-10-8-6-4-2/h13-14,19-20H,3-12H2,1-2H3.
What are the key properties of 2,5-bis(hexylamino)cyclohexa-2,5-diene-1,4-dione?
2,5-bis(hexylamino)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 306.45 g/mol, XLogP of 3.25, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(hexylamino)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 21238371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).