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

C26H45NO3 — CID 72705647

IUPAC5-(hexylamino)-2-methoxy-3-tridecylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCCCCCC1=C(OC)C(=O)C=C(NCCCCCC)C1=O
InChIInChI=1S/C26H45NO3/c1-4-6-8-10-11-12-13-14-15-16-17-19-22-25(29)23(21-24(28)26(22)30-3)27-20-18-9-7-5-2/h21,27H,4-20H2,1-3H3
InChIKeyHEHAWXLQZXAQKG-UHFFFAOYSA-N
MW419.65 g/mol
LogP6.79
Rot. Bonds19

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

5-(hexylamino)-2-methoxy-3-tridecylcyclohexa-2,5-diene-1,4-dione (PubChem CID 72705647) has the molecular formula C26H45NO3 and a molecular weight of 419.65 g/mol. Its IUPAC name is 5-(hexylamino)-2-methoxy-3-tridecylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name5-(hexylamino)-2-methoxy-3-tridecylcyclohexa-2,5-diene-1,4-dione
PubChem CID72705647
Molecular FormulaC26H45NO3
Molecular Weight419.65 g/mol
Exact Mass419.34
IUPAC Name5-(hexylamino)-2-methoxy-3-tridecylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCCCCCC1=C(OC)C(=O)C=C(NCCCCCC)C1=O
InChIInChI=1S/C26H45NO3/c1-4-6-8-10-11-12-13-14-15-16-17-19-22-25(29)23(21-24(28)26(22)30-3)27-20-18-9-7-5-2/h21,27H,4-20H2,1-3H3
InChIKeyHEHAWXLQZXAQKG-UHFFFAOYSA-N
XLogP6.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.65
LogP ≤ 56.79
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 5-(hexylamino)-2-methoxy-3-tridecylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 5-(hexylamino)-2-methoxy-3-tridecylcyclohexa-2,5-diene-1,4-dione (CID 72705647) is 5-(hexylamino)-2-methoxy-3-tridecylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 5-(hexylamino)-2-methoxy-3-tridecylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 5-(hexylamino)-2-methoxy-3-tridecylcyclohexa-2,5-diene-1,4-dione is CCCCCCCCCCCCCC1=C(OC)C(=O)C=C(NCCCCCC)C1=O.
What is the InChIKey of 5-(hexylamino)-2-methoxy-3-tridecylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is HEHAWXLQZXAQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45NO3/c1-4-6-8-10-11-12-13-14-15-16-17-19-22-25(29)23(21-24(28)26(22)30-3)27-20-18-9-7-5-2/h21,27H,4-20H2,1-3H3.
What are the key properties of 5-(hexylamino)-2-methoxy-3-tridecylcyclohexa-2,5-diene-1,4-dione?
5-(hexylamino)-2-methoxy-3-tridecylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 419.65 g/mol, XLogP of 6.79, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hexylamino)-2-methoxy-3-tridecylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 72705647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).