[4-[[4-[benzyl(ethyl)amino]phenyl]-(2,6-dichlorophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium

C37H35Cl2N2O3S+ — CID 162019847

About [4-[[4-[benzyl(ethyl)amino]phenyl]-(2,6-dichlorophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium

[4-[[4-[benzyl(ethyl)amino]phenyl]-(2,6-dichlorophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium (PubChem CID 162019847) has the molecular formula C37H35Cl2N2O3S+ and a molecular weight of 658.67 g/mol. Its IUPAC name is [4-[[4-[benzyl(ethyl)amino]phenyl]-(2,6-dichlorophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium.

Molecular Properties

• Compound Name: [4-[[4-[benzyl(ethyl)amino]phenyl]-(2,6-dichlorophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium
• PubChem CID: 162019847
• Molecular Formula: C37H35Cl2N2O3S+
• Molecular Weight: 658.67 g/mol
• Exact Mass: 657.17
• IUPAC Name: [4-[[4-[benzyl(ethyl)amino]phenyl]-(2,6-dichlorophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium
• SMILES: CCN(Cc1ccccc1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2c(Cl)cccc2Cl)cc1
• InChI: InChI=1S/C37H34Cl2N2O3S/c1-3-40(25-27-10-6-5-7-11-27)31-20-16-29(17-21-31)36(37-34(38)14-9-15-35(37)39)30-18-22-32(23-19-30)41(4-2)26-28-12-8-13-33(24-28)45(42,43)44/h5-24H,3-4,25-26H2,1-2H3/p+1
• InChIKey: PPYBKIYWCWFANW-UHFFFAOYSA-O
• XLogP: 8.87
• TPSA: 60.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.67
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[benzyl(ethyl)amino]phenyl]-(2,6-dichlorophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium?

The IUPAC name of [4-[[4-[benzyl(ethyl)amino]phenyl]-(2,6-dichlorophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium (CID 162019847) is [4-[[4-[benzyl(ethyl)amino]phenyl]-(2,6-dichlorophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium.

What is the SMILES notation for [4-[[4-[benzyl(ethyl)amino]phenyl]-(2,6-dichlorophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium?

The canonical SMILES for [4-[[4-[benzyl(ethyl)amino]phenyl]-(2,6-dichlorophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium is CCN(Cc1ccccc1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2c(Cl)cccc2Cl)cc1.

What is the InChIKey of [4-[[4-[benzyl(ethyl)amino]phenyl]-(2,6-dichlorophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium?

The InChIKey is PPYBKIYWCWFANW-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H34Cl2N2O3S/c1-3-40(25-27-10-6-5-7-11-27)31-20-16-29(17-21-31)36(37-34(38)14-9-15-35(37)39)30-18-22-32(23-19-30)41(4-2)26-28-12-8-13-33(24-28)45(42,43)44/h5-24H,3-4,25-26H2,1-2H3/p+1.

What are the key properties of [4-[[4-[benzyl(ethyl)amino]phenyl]-(2,6-dichlorophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium?

[4-[[4-[benzyl(ethyl)amino]phenyl]-(2,6-dichlorophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium has a molecular weight of 658.67 g/mol, XLogP of 8.87, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[benzyl(ethyl)amino]phenyl]-(2,6-dichlorophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium is sourced from PubChem (CID 162019847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).