2-(docosylamino)cyclohexa-2,5-diene-1,4-dione

C28H49NO2 — CID 146453650

IUPAC2-(docosylamino)cyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCCCCCCCCCCCCCCNC1=CC(=O)C=CC1=O
InChIInChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-29-27-25-26(30)22-23-28(27)31/h22-23,25,29H,2-21,24H2,1H3
InChIKeyGOCMLFQYZXAQSM-UHFFFAOYSA-N
MW431.71 g/mol
LogP7.99
Rot. Bonds22

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

2-(docosylamino)cyclohexa-2,5-diene-1,4-dione (PubChem CID 146453650) has the molecular formula C28H49NO2 and a molecular weight of 431.71 g/mol. Its IUPAC name is 2-(docosylamino)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(docosylamino)cyclohexa-2,5-diene-1,4-dione
PubChem CID146453650
Molecular FormulaC28H49NO2
Molecular Weight431.71 g/mol
Exact Mass431.38
IUPAC Name2-(docosylamino)cyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCCCCCCCCCCCCCCNC1=CC(=O)C=CC1=O
InChIInChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-29-27-25-26(30)22-23-28(27)31/h22-23,25,29H,2-21,24H2,1H3
InChIKeyGOCMLFQYZXAQSM-UHFFFAOYSA-N
XLogP7.99
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.71
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-(tridecylamino)cyclohexa-3,5-diene-1,2-dione
CID 146457151
2-heptylcyclohexa-2,5-diene-1,4-dione
CID 154029427
3-(decylamino)cyclopent-2-en-1-one
CID 113453186
ethyl 3-(hexylamino)-2,5-dioxopyrrole-1-carboxylate
CID 12802303
3-(hexylamino)cyclohex-2-en-1-one
CID 137320218
2,5-bis(butylamino)-3-methylcyclohexa-2,5-diene-1,4-dione
CID 11832297
2-(butylamino)-6,7-dichloro-5,8-dihydroxynaphthalene-1,4-dione
CID 13354358
1-(hexylamino)pyrrole-2,5-dione
CID 68628927
1-N,2-N-di(nonyl)benzene-1,2-diamine
CID 141284626
(3,6-dioxocyclohexa-1,4-dien-1-yl) octadecanoate
CID 174381492
2,6-diethyl-N-octylaniline
CID 63491055
3-(hexylamino)-4-(hydroxyamino)cyclobut-3-ene-1,2-dione
CID 11528595

Frequently Asked Questions

What is the IUPAC name of 2-(docosylamino)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(docosylamino)cyclohexa-2,5-diene-1,4-dione (CID 146453650) is 2-(docosylamino)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(docosylamino)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(docosylamino)cyclohexa-2,5-diene-1,4-dione is CCCCCCCCCCCCCCCCCCCCCCNC1=CC(=O)C=CC1=O.
What is the InChIKey of 2-(docosylamino)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is GOCMLFQYZXAQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-29-27-25-26(30)22-23-28(27)31/h22-23,25,29H,2-21,24H2,1H3.
What are the key properties of 2-(docosylamino)cyclohexa-2,5-diene-1,4-dione?
2-(docosylamino)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 431.71 g/mol, XLogP of 7.99, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(docosylamino)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 146453650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).