5-(hexylamino)-4-hydroxy-3-tridecylcyclohexa-3,5-diene-1,2-dione

C25H43NO3 — CID 72705646

IUPAC5-(hexylamino)-4-hydroxy-3-tridecylcyclohexa-3,5-diene-1,2-dione
SMILESCCCCCCCCCCCCCC1=C(O)C(NCCCCCC)=CC(=O)C1=O
InChIInChI=1S/C25H43NO3/c1-3-5-7-9-10-11-12-13-14-15-16-18-21-24(28)22(20-23(27)25(21)29)26-19-17-8-6-4-2/h20,26,28H,3-19H2,1-2H3
InChIKeyKQRLJZUHIBVTGX-UHFFFAOYSA-N
MW405.62 g/mol
LogP6.71
Rot. Bonds18

About 5-(hexylamino)-4-hydroxy-3-tridecylcyclohexa-3,5-diene-1,2-dione

5-(hexylamino)-4-hydroxy-3-tridecylcyclohexa-3,5-diene-1,2-dione (PubChem CID 72705646) has the molecular formula C25H43NO3 and a molecular weight of 405.62 g/mol. Its IUPAC name is 5-(hexylamino)-4-hydroxy-3-tridecylcyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name5-(hexylamino)-4-hydroxy-3-tridecylcyclohexa-3,5-diene-1,2-dione
PubChem CID72705646
Molecular FormulaC25H43NO3
Molecular Weight405.62 g/mol
Exact Mass405.32
IUPAC Name5-(hexylamino)-4-hydroxy-3-tridecylcyclohexa-3,5-diene-1,2-dione
SMILESCCCCCCCCCCCCCC1=C(O)C(NCCCCCC)=CC(=O)C1=O
InChIInChI=1S/C25H43NO3/c1-3-5-7-9-10-11-12-13-14-15-16-18-21-24(28)22(20-23(27)25(21)29)26-19-17-8-6-4-2/h20,26,28H,3-19H2,1-2H3
InChIKeyKQRLJZUHIBVTGX-UHFFFAOYSA-N
XLogP6.71
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.62
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 5-(hexylamino)-4-hydroxy-3-tridecylcyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 5-(hexylamino)-4-hydroxy-3-tridecylcyclohexa-3,5-diene-1,2-dione (CID 72705646) is 5-(hexylamino)-4-hydroxy-3-tridecylcyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 5-(hexylamino)-4-hydroxy-3-tridecylcyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 5-(hexylamino)-4-hydroxy-3-tridecylcyclohexa-3,5-diene-1,2-dione is CCCCCCCCCCCCCC1=C(O)C(NCCCCCC)=CC(=O)C1=O.
What is the InChIKey of 5-(hexylamino)-4-hydroxy-3-tridecylcyclohexa-3,5-diene-1,2-dione?
The InChIKey is KQRLJZUHIBVTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43NO3/c1-3-5-7-9-10-11-12-13-14-15-16-18-21-24(28)22(20-23(27)25(21)29)26-19-17-8-6-4-2/h20,26,28H,3-19H2,1-2H3.
What are the key properties of 5-(hexylamino)-4-hydroxy-3-tridecylcyclohexa-3,5-diene-1,2-dione?
5-(hexylamino)-4-hydroxy-3-tridecylcyclohexa-3,5-diene-1,2-dione has a molecular weight of 405.62 g/mol, XLogP of 6.71, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hexylamino)-4-hydroxy-3-tridecylcyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 72705646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).