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

C45H46N3O4S+ — CID 140792631

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

[4-[[4-[benzyl(ethyl)amino]phenyl]-[4-(4-ethoxyanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium (PubChem CID 140792631) has the molecular formula C45H46N3O4S+ and a molecular weight of 724.95 g/mol. Its IUPAC name is [4-[[4-[benzyl(ethyl)amino]phenyl]-[4-(4-ethoxyanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium.

Molecular Properties

• Compound Name: [4-[[4-[benzyl(ethyl)amino]phenyl]-[4-(4-ethoxyanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium
• PubChem CID: 140792631
• Molecular Formula: C45H46N3O4S+
• Molecular Weight: 724.95 g/mol
• Exact Mass: 724.32
• IUPAC Name: [4-[[4-[benzyl(ethyl)amino]phenyl]-[4-(4-ethoxyanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium
• SMILES: CCOc1ccc(Nc2ccc(C(=C3C=CC(=[N+](CC)Cc4cccc(S(=O)(=O)O)c4)C=C3)c3ccc(N(CC)Cc4ccccc4)cc3)cc2)cc1
• InChI: InChI=1S/C45H45N3O4S/c1-4-47(32-34-11-8-7-9-12-34)41-25-17-37(18-26-41)45(36-15-21-39(22-16-36)46-40-23-29-43(30-24-40)52-6-3)38-19-27-42(28-20-38)48(5-2)33-35-13-10-14-44(31-35)53(49,50)51/h7-31H,4-6,32-33H2,1-3H3,(H,49,50,51)/p+1
• InChIKey: RAFAVBKWHRLMEI-UHFFFAOYSA-O
• XLogP: 9.70
• TPSA: 81.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.95
LogP ≤ 5	9.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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]-[4-(4-ethoxyanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium?

The IUPAC name of [4-[[4-[benzyl(ethyl)amino]phenyl]-[4-(4-ethoxyanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium (CID 140792631) is [4-[[4-[benzyl(ethyl)amino]phenyl]-[4-(4-ethoxyanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium.

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

The canonical SMILES for [4-[[4-[benzyl(ethyl)amino]phenyl]-[4-(4-ethoxyanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium is CCOc1ccc(Nc2ccc(C(=C3C=CC(=[N+](CC)Cc4cccc(S(=O)(=O)O)c4)C=C3)c3ccc(N(CC)Cc4ccccc4)cc3)cc2)cc1.

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

The InChIKey is RAFAVBKWHRLMEI-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H45N3O4S/c1-4-47(32-34-11-8-7-9-12-34)41-25-17-37(18-26-41)45(36-15-21-39(22-16-36)46-40-23-29-43(30-24-40)52-6-3)38-19-27-42(28-20-38)48(5-2)33-35-13-10-14-44(31-35)53(49,50)51/h7-31H,4-6,32-33H2,1-3H3,(H,49,50,51)/p+1.

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

[4-[[4-[benzyl(ethyl)amino]phenyl]-[4-(4-ethoxyanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium has a molecular weight of 724.95 g/mol, XLogP of 9.70, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[benzyl(ethyl)amino]phenyl]-[4-(4-ethoxyanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium is sourced from PubChem (CID 140792631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).