4-(tridecylamino)cyclohexa-3,5-diene-1,2-dione

C19H31NO2 — CID 146457151

IUPAC4-(tridecylamino)cyclohexa-3,5-diene-1,2-dione
SMILESCCCCCCCCCCCCCNC1=CC(=O)C(=O)C=C1
InChIInChI=1S/C19H31NO2/c1-2-3-4-5-6-7-8-9-10-11-12-15-20-17-13-14-18(21)19(22)16-17/h13-14,16,20H,2-12,15H2,1H3
InChIKeyKTANNVPACQZOIO-UHFFFAOYSA-N
MW305.46 g/mol
LogP4.48
Rot. Bonds13

About 4-(tridecylamino)cyclohexa-3,5-diene-1,2-dione

4-(tridecylamino)cyclohexa-3,5-diene-1,2-dione (PubChem CID 146457151) has the molecular formula C19H31NO2 and a molecular weight of 305.46 g/mol. Its IUPAC name is 4-(tridecylamino)cyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name4-(tridecylamino)cyclohexa-3,5-diene-1,2-dione
PubChem CID146457151
Molecular FormulaC19H31NO2
Molecular Weight305.46 g/mol
Exact Mass305.24
IUPAC Name4-(tridecylamino)cyclohexa-3,5-diene-1,2-dione
SMILESCCCCCCCCCCCCCNC1=CC(=O)C(=O)C=C1
InChIInChI=1S/C19H31NO2/c1-2-3-4-5-6-7-8-9-10-11-12-15-20-17-13-14-18(21)19(22)16-17/h13-14,16,20H,2-12,15H2,1H3
InChIKeyKTANNVPACQZOIO-UHFFFAOYSA-N
XLogP4.48
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.46
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-(docosylamino)cyclohexa-2,5-diene-1,4-dione
CID 146453650
3-(decylamino)cyclopent-2-en-1-one
CID 113453186
2-heptylcyclohexa-2,5-diene-1,4-dione
CID 154029427
N-hexadecyl-3,4-dimethylcyclohexa-1,5-dien-1-amine
CID 71155898
6-(nonylamino)-1H-pyrimidine-2,4-dione
CID 146025741
3-(hexylamino)cyclohex-2-en-1-one
CID 137320218
1-(hexylamino)pyrrole-2,5-dione
CID 68628927
1-N,2-N-di(nonyl)benzene-1,2-diamine
CID 141284626
2,6-diethyl-N-octylaniline
CID 63491055
3-(hexylamino)-4-(hydroxyamino)cyclobut-3-ene-1,2-dione
CID 11528595
4-(hexylamino)-2-methyl-1H-pyrimidin-6-one
CID 136956727
N-nonadecylaniline
CID 54509054

Frequently Asked Questions

What is the IUPAC name of 4-(tridecylamino)cyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 4-(tridecylamino)cyclohexa-3,5-diene-1,2-dione (CID 146457151) is 4-(tridecylamino)cyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 4-(tridecylamino)cyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 4-(tridecylamino)cyclohexa-3,5-diene-1,2-dione is CCCCCCCCCCCCCNC1=CC(=O)C(=O)C=C1.
What is the InChIKey of 4-(tridecylamino)cyclohexa-3,5-diene-1,2-dione?
The InChIKey is KTANNVPACQZOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO2/c1-2-3-4-5-6-7-8-9-10-11-12-15-20-17-13-14-18(21)19(22)16-17/h13-14,16,20H,2-12,15H2,1H3.
What are the key properties of 4-(tridecylamino)cyclohexa-3,5-diene-1,2-dione?
4-(tridecylamino)cyclohexa-3,5-diene-1,2-dione has a molecular weight of 305.46 g/mol, XLogP of 4.48, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tridecylamino)cyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 146457151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).