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

C38H56N4O2 — CID 23625036

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

2,5-bis[6-[ethyl-[(2-methylphenyl)methyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione (PubChem CID 23625036) has the molecular formula C38H56N4O2 and a molecular weight of 600.89 g/mol. Its IUPAC name is 2,5-bis[6-[ethyl-[(2-methylphenyl)methyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

• Compound Name: 2,5-bis[6-[ethyl-[(2-methylphenyl)methyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione
• PubChem CID: 23625036
• Molecular Formula: C38H56N4O2
• Molecular Weight: 600.89 g/mol
• Exact Mass: 600.44
• IUPAC Name: 2,5-bis[6-[ethyl-[(2-methylphenyl)methyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione
• SMILES: CCN(CCCCCCNC1=CC(=O)C(NCCCCCCN(CC)Cc2ccccc2C)=CC1=O)Cc1ccccc1C
• InChI: InChI=1S/C38H56N4O2/c1-5-41(29-33-21-13-11-19-31(33)3)25-17-9-7-15-23-39-35-27-38(44)36(28-37(35)43)40-24-16-8-10-18-26-42(6-2)30-34-22-14-12-20-32(34)4/h11-14,19-22,27-28,39-40H,5-10,15-18,23-26,29-30H2,1-4H3
• InChIKey: FJCJZHJMWARDKI-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 64.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 22
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.89
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[6-[ethyl-[(2-methylphenyl)methyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione?

The IUPAC name of 2,5-bis[6-[ethyl-[(2-methylphenyl)methyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione (CID 23625036) is 2,5-bis[6-[ethyl-[(2-methylphenyl)methyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione.

What is the SMILES notation for 2,5-bis[6-[ethyl-[(2-methylphenyl)methyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione?

The canonical SMILES for 2,5-bis[6-[ethyl-[(2-methylphenyl)methyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione is CCN(CCCCCCNC1=CC(=O)C(NCCCCCCN(CC)Cc2ccccc2C)=CC1=O)Cc1ccccc1C.

What is the InChIKey of 2,5-bis[6-[ethyl-[(2-methylphenyl)methyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione?

The InChIKey is FJCJZHJMWARDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H56N4O2/c1-5-41(29-33-21-13-11-19-31(33)3)25-17-9-7-15-23-39-35-27-38(44)36(28-37(35)43)40-24-16-8-10-18-26-42(6-2)30-34-22-14-12-20-32(34)4/h11-14,19-22,27-28,39-40H,5-10,15-18,23-26,29-30H2,1-4H3.

What are the key properties of 2,5-bis[6-[ethyl-[(2-methylphenyl)methyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione?

2,5-bis[6-[ethyl-[(2-methylphenyl)methyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 600.89 g/mol, XLogP of 6.87, 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-[ethyl-[(2-methylphenyl)methyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 23625036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).