2,5-bis[6-[benzyl(ethyl)amino]hexylamino]cyclohexa-2,5-diene-1,4-dione

C36H52N4O2 — CID 10438036

IUPAC2,5-bis[6-[benzyl(ethyl)amino]hexylamino]cyclohexa-2,5-diene-1,4-dione
SMILESCCN(CCCCCCNC1=CC(=O)C(NCCCCCCN(CC)Cc2ccccc2)=CC1=O)Cc1ccccc1
InChIInChI=1S/C36H52N4O2/c1-3-39(29-31-19-11-9-12-20-31)25-17-7-5-15-23-37-33-27-36(42)34(28-35(33)41)38-24-16-6-8-18-26-40(4-2)30-32-21-13-10-14-22-32/h9-14,19-22,27-28,37-38H,3-8,15-18,23-26,29-30H2,1-2H3
InChIKeyKBWUBMMFRHZIRD-UHFFFAOYSA-N
MW572.84 g/mol
LogP6.25
Rot. Bonds22

About 2,5-bis[6-[benzyl(ethyl)amino]hexylamino]cyclohexa-2,5-diene-1,4-dione

2,5-bis[6-[benzyl(ethyl)amino]hexylamino]cyclohexa-2,5-diene-1,4-dione (PubChem CID 10438036) has the molecular formula C36H52N4O2 and a molecular weight of 572.84 g/mol. Its IUPAC name is 2,5-bis[6-[benzyl(ethyl)amino]hexylamino]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-bis[6-[benzyl(ethyl)amino]hexylamino]cyclohexa-2,5-diene-1,4-dione
PubChem CID10438036
Molecular FormulaC36H52N4O2
Molecular Weight572.84 g/mol
Exact Mass572.41
IUPAC Name2,5-bis[6-[benzyl(ethyl)amino]hexylamino]cyclohexa-2,5-diene-1,4-dione
SMILESCCN(CCCCCCNC1=CC(=O)C(NCCCCCCN(CC)Cc2ccccc2)=CC1=O)Cc1ccccc1
InChIInChI=1S/C36H52N4O2/c1-3-39(29-31-19-11-9-12-20-31)25-17-7-5-15-23-37-33-27-36(42)34(28-35(33)41)38-24-16-6-8-18-26-40(4-2)30-32-21-13-10-14-22-32/h9-14,19-22,27-28,37-38H,3-8,15-18,23-26,29-30H2,1-2H3
InChIKeyKBWUBMMFRHZIRD-UHFFFAOYSA-N
XLogP6.25
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.84
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2,5-bis[6-[benzyl(ethyl)amino]hexylamino]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-bis[6-[benzyl(ethyl)amino]hexylamino]cyclohexa-2,5-diene-1,4-dione (CID 10438036) is 2,5-bis[6-[benzyl(ethyl)amino]hexylamino]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-bis[6-[benzyl(ethyl)amino]hexylamino]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-bis[6-[benzyl(ethyl)amino]hexylamino]cyclohexa-2,5-diene-1,4-dione is CCN(CCCCCCNC1=CC(=O)C(NCCCCCCN(CC)Cc2ccccc2)=CC1=O)Cc1ccccc1.
What is the InChIKey of 2,5-bis[6-[benzyl(ethyl)amino]hexylamino]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is KBWUBMMFRHZIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N4O2/c1-3-39(29-31-19-11-9-12-20-31)25-17-7-5-15-23-37-33-27-36(42)34(28-35(33)41)38-24-16-6-8-18-26-40(4-2)30-32-21-13-10-14-22-32/h9-14,19-22,27-28,37-38H,3-8,15-18,23-26,29-30H2,1-2H3.
What are the key properties of 2,5-bis[6-[benzyl(ethyl)amino]hexylamino]cyclohexa-2,5-diene-1,4-dione?
2,5-bis[6-[benzyl(ethyl)amino]hexylamino]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 572.84 g/mol, XLogP of 6.25, 22 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[6-[benzyl(ethyl)amino]hexylamino]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 10438036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).