[(4E)-3-(3-ethylheptanoylamino)-4-[3-[2-(3-ethylheptanoylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)azanium

C62H71N4O4+ — CID 140934740

About [(4E)-3-(3-ethylheptanoylamino)-4-[3-[2-(3-ethylheptanoylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)azanium

[(4E)-3-(3-ethylheptanoylamino)-4-[3-[2-(3-ethylheptanoylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)azanium (PubChem CID 140934740) has the molecular formula C62H71N4O4+ and a molecular weight of 936.27 g/mol. Its IUPAC name is [(4E)-3-(3-ethylheptanoylamino)-4-[3-[2-(3-ethylheptanoylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)azanium.

Molecular Properties

• Compound Name: [(4E)-3-(3-ethylheptanoylamino)-4-[3-[2-(3-ethylheptanoylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)azanium
• PubChem CID: 140934740
• Molecular Formula: C62H71N4O4+
• Molecular Weight: 936.27 g/mol
• Exact Mass: 935.55
• IUPAC Name: [(4E)-3-(3-ethylheptanoylamino)-4-[3-[2-(3-ethylheptanoylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)azanium
• SMILES: CCCCC(CC)CC(=O)NC1=CC(=[N+](c2ccc(C)cc2)c2ccc(C)cc2)C=C/C1=C1\C(=O)C(c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2NC(=O)CC(CC)CCCC)=C1O
• InChI: InChI=1S/C62H70N4O4/c1-9-13-15-45(11-3)37-57(67)63-55-39-51(65(47-25-17-41(5)18-26-47)48-27-19-42(6)20-28-48)33-35-53(55)59-61(69)60(62(59)70)54-36-34-52(40-56(54)64-58(68)38-46(12-4)16-14-10-2)66(49-29-21-43(7)22-30-49)50-31-23-44(8)24-32-50/h17-36,39-40,45-46H,9-16,37-38H2,1-8H3,(H2,63,64,67,68,69,70)/p+1
• InChIKey: GSTVIXHZEWSKIX-UHFFFAOYSA-O
• XLogP: 15.24
• TPSA: 101.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 20
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	936.27
LogP ≤ 5	15.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4E)-3-(3-ethylheptanoylamino)-4-[3-[2-(3-ethylheptanoylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)azanium?

The IUPAC name of [(4E)-3-(3-ethylheptanoylamino)-4-[3-[2-(3-ethylheptanoylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)azanium (CID 140934740) is [(4E)-3-(3-ethylheptanoylamino)-4-[3-[2-(3-ethylheptanoylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)azanium.

What is the SMILES notation for [(4E)-3-(3-ethylheptanoylamino)-4-[3-[2-(3-ethylheptanoylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)azanium?

The canonical SMILES for [(4E)-3-(3-ethylheptanoylamino)-4-[3-[2-(3-ethylheptanoylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)azanium is CCCCC(CC)CC(=O)NC1=CC(=[N+](c2ccc(C)cc2)c2ccc(C)cc2)C=C/C1=C1\C(=O)C(c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2NC(=O)CC(CC)CCCC)=C1O.

What is the InChIKey of [(4E)-3-(3-ethylheptanoylamino)-4-[3-[2-(3-ethylheptanoylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)azanium?

The InChIKey is GSTVIXHZEWSKIX-UHFFFAOYSA-O. The full InChI is InChI=1S/C62H70N4O4/c1-9-13-15-45(11-3)37-57(67)63-55-39-51(65(47-25-17-41(5)18-26-47)48-27-19-42(6)20-28-48)33-35-53(55)59-61(69)60(62(59)70)54-36-34-52(40-56(54)64-58(68)38-46(12-4)16-14-10-2)66(49-29-21-43(7)22-30-49)50-31-23-44(8)24-32-50/h17-36,39-40,45-46H,9-16,37-38H2,1-8H3,(H2,63,64,67,68,69,70)/p+1.

What are the key properties of [(4E)-3-(3-ethylheptanoylamino)-4-[3-[2-(3-ethylheptanoylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)azanium?

[(4E)-3-(3-ethylheptanoylamino)-4-[3-[2-(3-ethylheptanoylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)azanium has a molecular weight of 936.27 g/mol, XLogP of 15.24, 20 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E)-3-(3-ethylheptanoylamino)-4-[3-[2-(3-ethylheptanoylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)azanium is sourced from PubChem (CID 140934740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).