[4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[[3-(hydroxy-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium

C46H48N3O6S2+ — CID 162045517

About [4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[[3-(hydroxy-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium

[4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[[3-(hydroxy-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium (PubChem CID 162045517) has the molecular formula C46H48N3O6S2+ and a molecular weight of 803.04 g/mol. Its IUPAC name is [4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[[3-(hydroxy-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium.

Molecular Properties

• Compound Name: [4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[[3-(hydroxy-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium
• PubChem CID: 162045517
• Molecular Formula: C46H48N3O6S2+
• Molecular Weight: 803.04 g/mol
• Exact Mass: 802.30
• IUPAC Name: [4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[[3-(hydroxy-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium
• SMILES: C=S(=O)(O)c1cccc(CN(CC)c2ccc(C(=C3C=CC(=[N+](CC)Cc4cccc(S(=O)(=O)O)c4)C=C3)c3ccc(Nc4ccc(OCC)cc4)cc3)cc2)c1
• InChI: InChI=1S/C46H47N3O6S2/c1-5-48(32-34-10-8-12-44(30-34)56(4,50)51)41-24-16-37(17-25-41)46(36-14-20-39(21-15-36)47-40-22-28-43(29-23-40)55-7-3)38-18-26-42(27-19-38)49(6-2)33-35-11-9-13-45(31-35)57(52,53)54/h8-31H,4-7,32-33H2,1-3H3,(H2,50,51,52,53,54)/p+1
• InChIKey: YXVHDLJPBZDOBE-UHFFFAOYSA-O
• XLogP: 9.25
• TPSA: 119.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.04
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	3
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[[3-(hydroxy-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium?

The IUPAC name of [4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[[3-(hydroxy-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium (CID 162045517) is [4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[[3-(hydroxy-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium.

What is the SMILES notation for [4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[[3-(hydroxy-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium?

The canonical SMILES for [4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[[3-(hydroxy-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium is C=S(=O)(O)c1cccc(CN(CC)c2ccc(C(=C3C=CC(=[N+](CC)Cc4cccc(S(=O)(=O)O)c4)C=C3)c3ccc(Nc4ccc(OCC)cc4)cc3)cc2)c1.

What is the InChIKey of [4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[[3-(hydroxy-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium?

The InChIKey is YXVHDLJPBZDOBE-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H47N3O6S2/c1-5-48(32-34-10-8-12-44(30-34)56(4,50)51)41-24-16-37(17-25-41)46(36-14-20-39(21-15-36)47-40-22-28-43(29-23-40)55-7-3)38-18-26-42(27-19-38)49(6-2)33-35-11-9-13-45(31-35)57(52,53)54/h8-31H,4-7,32-33H2,1-3H3,(H2,50,51,52,53,54)/p+1.

What are the key properties of [4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[[3-(hydroxy-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium?

[4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[[3-(hydroxy-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium has a molecular weight of 803.04 g/mol, XLogP of 9.25, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[[3-(hydroxy-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium is sourced from PubChem (CID 162045517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).