3-[4-[bis(2-hexyldecyl)amino]-2-hydroxyphenyl]-5-[4-[bis(2-hexyldecyl)amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione

C81H140N2O5 — CID 74009653

About 3-[4-[bis(2-hexyldecyl)amino]-2-hydroxyphenyl]-5-[4-[bis(2-hexyldecyl)amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione

3-[4-[bis(2-hexyldecyl)amino]-2-hydroxyphenyl]-5-[4-[bis(2-hexyldecyl)amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione (PubChem CID 74009653) has the molecular formula C81H140N2O5 and a molecular weight of 1222.02 g/mol. Its IUPAC name is 3-[4-[bis(2-hexyldecyl)amino]-2-hydroxyphenyl]-5-[4-[bis(2-hexyldecyl)amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-[4-[bis(2-hexyldecyl)amino]-2-hydroxyphenyl]-5-[4-[bis(2-hexyldecyl)amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione
• PubChem CID: 74009653
• Molecular Formula: C81H140N2O5
• Molecular Weight: 1222.02 g/mol
• Exact Mass: 1221.08
• IUPAC Name: 3-[4-[bis(2-hexyldecyl)amino]-2-hydroxyphenyl]-5-[4-[bis(2-hexyldecyl)amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione
• SMILES: CCCCCCCCC(CCCCCC)CN(CC(CCCCCC)CCCCCCCC)C1=CC(=O)C(=C2C(=O)C(=O)C(c3ccc(N(CC(CCCCCC)CCCCCCCC)CC(CCCCCC)CCCCCCCC)cc3O)=C2O)C=C1
• InChI: InChI=1S/C81H140N2O5/c1-9-17-25-33-37-45-53-67(49-41-29-21-13-5)63-82(64-68(50-42-30-22-14-6)54-46-38-34-26-18-10-2)71-57-59-73(75(84)61-71)77-79(86)78(81(88)80(77)87)74-60-58-72(62-76(74)85)83(65-69(51-43-31-23-15-7)55-47-39-35-27-19-11-3)66-70(52-44-32-24-16-8)56-48-40-36-28-20-12-4/h57-62,67-70,84,86H,9-56,63-66H2,1-8H3
• InChIKey: FZHDNXBWJQXBGN-UHFFFAOYSA-N
• XLogP: 24.59
• TPSA: 98.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 59
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1222.02
LogP ≤ 5	24.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[bis(2-hexyldecyl)amino]-2-hydroxyphenyl]-5-[4-[bis(2-hexyldecyl)amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione?

The IUPAC name of 3-[4-[bis(2-hexyldecyl)amino]-2-hydroxyphenyl]-5-[4-[bis(2-hexyldecyl)amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione (CID 74009653) is 3-[4-[bis(2-hexyldecyl)amino]-2-hydroxyphenyl]-5-[4-[bis(2-hexyldecyl)amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione.

What is the SMILES notation for 3-[4-[bis(2-hexyldecyl)amino]-2-hydroxyphenyl]-5-[4-[bis(2-hexyldecyl)amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione?

The canonical SMILES for 3-[4-[bis(2-hexyldecyl)amino]-2-hydroxyphenyl]-5-[4-[bis(2-hexyldecyl)amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione is CCCCCCCCC(CCCCCC)CN(CC(CCCCCC)CCCCCCCC)C1=CC(=O)C(=C2C(=O)C(=O)C(c3ccc(N(CC(CCCCCC)CCCCCCCC)CC(CCCCCC)CCCCCCCC)cc3O)=C2O)C=C1.

What is the InChIKey of 3-[4-[bis(2-hexyldecyl)amino]-2-hydroxyphenyl]-5-[4-[bis(2-hexyldecyl)amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione?

The InChIKey is FZHDNXBWJQXBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H140N2O5/c1-9-17-25-33-37-45-53-67(49-41-29-21-13-5)63-82(64-68(50-42-30-22-14-6)54-46-38-34-26-18-10-2)71-57-59-73(75(84)61-71)77-79(86)78(81(88)80(77)87)74-60-58-72(62-76(74)85)83(65-69(51-43-31-23-15-7)55-47-39-35-27-19-11-3)66-70(52-44-32-24-16-8)56-48-40-36-28-20-12-4/h57-62,67-70,84,86H,9-56,63-66H2,1-8H3.

What are the key properties of 3-[4-[bis(2-hexyldecyl)amino]-2-hydroxyphenyl]-5-[4-[bis(2-hexyldecyl)amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione?

3-[4-[bis(2-hexyldecyl)amino]-2-hydroxyphenyl]-5-[4-[bis(2-hexyldecyl)amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione has a molecular weight of 1222.02 g/mol, XLogP of 24.59, 59 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[bis(2-hexyldecyl)amino]-2-hydroxyphenyl]-5-[4-[bis(2-hexyldecyl)amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione is sourced from PubChem (CID 74009653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).