(2,4-dimethylphenyl)-(2-ethylhexyl)-[4-[3-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]azanium

C48H61N2O2+ — CID 134386028

About (2,4-dimethylphenyl)-(2-ethylhexyl)-[4-[3-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]azanium

(2,4-dimethylphenyl)-(2-ethylhexyl)-[4-[3-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]azanium (PubChem CID 134386028) has the molecular formula C48H61N2O2+ and a molecular weight of 698.03 g/mol. Its IUPAC name is (2,4-dimethylphenyl)-(2-ethylhexyl)-[4-[3-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]azanium.

Molecular Properties

• Compound Name: (2,4-dimethylphenyl)-(2-ethylhexyl)-[4-[3-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]azanium
• PubChem CID: 134386028
• Molecular Formula: C48H61N2O2+
• Molecular Weight: 698.03 g/mol
• Exact Mass: 697.47
• IUPAC Name: (2,4-dimethylphenyl)-(2-ethylhexyl)-[4-[3-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]azanium
• SMILES: CCCCC(CC)CN(c1ccc(C2=C(O)C(=C3C=CC(=[N+](CC(CC)CCCC)c4ccc(C)cc4C)C=C3)C2=O)cc1)c1ccc(C)cc1C
• InChI: InChI=1S/C48H60N2O2/c1-9-13-15-37(11-3)31-49(43-27-17-33(5)29-35(43)7)41-23-19-39(20-24-41)45-47(51)46(48(45)52)40-21-25-42(26-22-40)50(32-38(12-4)16-14-10-2)44-28-18-34(6)30-36(44)8/h17-30,37-38H,9-16,31-32H2,1-8H3/p+1
• InChIKey: KOUWYKSMTPSXFD-UHFFFAOYSA-O
• XLogP: 12.55
• TPSA: 43.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.03
LogP ≤ 5	12.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 (2,4-dimethylphenyl)-(2-ethylhexyl)-[4-[3-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]azanium?

The IUPAC name of (2,4-dimethylphenyl)-(2-ethylhexyl)-[4-[3-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]azanium (CID 134386028) is (2,4-dimethylphenyl)-(2-ethylhexyl)-[4-[3-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]azanium.

What is the SMILES notation for (2,4-dimethylphenyl)-(2-ethylhexyl)-[4-[3-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]azanium?

The canonical SMILES for (2,4-dimethylphenyl)-(2-ethylhexyl)-[4-[3-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]azanium is CCCCC(CC)CN(c1ccc(C2=C(O)C(=C3C=CC(=[N+](CC(CC)CCCC)c4ccc(C)cc4C)C=C3)C2=O)cc1)c1ccc(C)cc1C.

What is the InChIKey of (2,4-dimethylphenyl)-(2-ethylhexyl)-[4-[3-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]azanium?

The InChIKey is KOUWYKSMTPSXFD-UHFFFAOYSA-O. The full InChI is InChI=1S/C48H60N2O2/c1-9-13-15-37(11-3)31-49(43-27-17-33(5)29-35(43)7)41-23-19-39(20-24-41)45-47(51)46(48(45)52)40-21-25-42(26-22-40)50(32-38(12-4)16-14-10-2)44-28-18-34(6)30-36(44)8/h17-30,37-38H,9-16,31-32H2,1-8H3/p+1.

What are the key properties of (2,4-dimethylphenyl)-(2-ethylhexyl)-[4-[3-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]azanium?

(2,4-dimethylphenyl)-(2-ethylhexyl)-[4-[3-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]azanium has a molecular weight of 698.03 g/mol, XLogP of 12.55, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4-dimethylphenyl)-(2-ethylhexyl)-[4-[3-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]azanium is sourced from PubChem (CID 134386028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).