3-[[4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(3-methylphenyl)methyl]azaniumylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]methyl]-N-ethyl-3-methylanilino]methyl]benzenesulfonate

C48H51N3O4S — CID 72556259

About 3-[[4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(3-methylphenyl)methyl]azaniumylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]methyl]-N-ethyl-3-methylanilino]methyl]benzenesulfonate

3-[[4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(3-methylphenyl)methyl]azaniumylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]methyl]-N-ethyl-3-methylanilino]methyl]benzenesulfonate (PubChem CID 72556259) has the molecular formula C48H51N3O4S and a molecular weight of 766.02 g/mol. Its IUPAC name is 3-[[4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(3-methylphenyl)methyl]azaniumylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]methyl]-N-ethyl-3-methylanilino]methyl]benzenesulfonate.

Molecular Properties

• Compound Name: 3-[[4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(3-methylphenyl)methyl]azaniumylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]methyl]-N-ethyl-3-methylanilino]methyl]benzenesulfonate
• PubChem CID: 72556259
• Molecular Formula: C48H51N3O4S
• Molecular Weight: 766.02 g/mol
• Exact Mass: 765.36
• IUPAC Name: 3-[[4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(3-methylphenyl)methyl]azaniumylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]methyl]-N-ethyl-3-methylanilino]methyl]benzenesulfonate
• SMILES: CCOc1ccc(Nc2ccc(C(=C3C=C/C(=[N+](/CC)Cc4cccc(C)c4)C=C3C)c3ccc(N(CC)Cc4cccc(S(=O)(=O)[O-])c4)cc3C)cc2)cc1
• InChI: InChI=1S/C48H51N3O4S/c1-7-50(32-37-13-10-12-34(4)28-37)42-22-26-46(35(5)29-42)48(39-16-18-40(19-17-39)49-41-20-24-44(25-21-41)55-9-3)47-27-23-43(30-36(47)6)51(8-2)33-38-14-11-15-45(31-38)56(52,53)54/h10-31H,7-9,32-33H2,1-6H3,(H,52,53,54)
• InChIKey: KQUNBJQJMOXEAM-UHFFFAOYSA-N
• XLogP: 10.37
• TPSA: 84.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.02
LogP ≤ 5	10.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 3-[[4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(3-methylphenyl)methyl]azaniumylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]methyl]-N-ethyl-3-methylanilino]methyl]benzenesulfonate?

The IUPAC name of 3-[[4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(3-methylphenyl)methyl]azaniumylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]methyl]-N-ethyl-3-methylanilino]methyl]benzenesulfonate (CID 72556259) is 3-[[4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(3-methylphenyl)methyl]azaniumylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]methyl]-N-ethyl-3-methylanilino]methyl]benzenesulfonate.

What is the SMILES notation for 3-[[4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(3-methylphenyl)methyl]azaniumylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]methyl]-N-ethyl-3-methylanilino]methyl]benzenesulfonate?

The canonical SMILES for 3-[[4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(3-methylphenyl)methyl]azaniumylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]methyl]-N-ethyl-3-methylanilino]methyl]benzenesulfonate is CCOc1ccc(Nc2ccc(C(=C3C=C/C(=[N+](/CC)Cc4cccc(C)c4)C=C3C)c3ccc(N(CC)Cc4cccc(S(=O)(=O)[O-])c4)cc3C)cc2)cc1.

What is the InChIKey of 3-[[4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(3-methylphenyl)methyl]azaniumylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]methyl]-N-ethyl-3-methylanilino]methyl]benzenesulfonate?

The InChIKey is KQUNBJQJMOXEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H51N3O4S/c1-7-50(32-37-13-10-12-34(4)28-37)42-22-26-46(35(5)29-42)48(39-16-18-40(19-17-39)49-41-20-24-44(25-21-41)55-9-3)47-27-23-43(30-36(47)6)51(8-2)33-38-14-11-15-45(31-38)56(52,53)54/h10-31H,7-9,32-33H2,1-6H3,(H,52,53,54).

What are the key properties of 3-[[4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(3-methylphenyl)methyl]azaniumylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]methyl]-N-ethyl-3-methylanilino]methyl]benzenesulfonate?

3-[[4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(3-methylphenyl)methyl]azaniumylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]methyl]-N-ethyl-3-methylanilino]methyl]benzenesulfonate has a molecular weight of 766.02 g/mol, XLogP of 10.37, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(3-methylphenyl)methyl]azaniumylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]methyl]-N-ethyl-3-methylanilino]methyl]benzenesulfonate is sourced from PubChem (CID 72556259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).