Tissueblue

C₄₇H₄₈N₃O₇S₂- — CID 4061205

About Tissueblue

Tissueblue (PubChem CID 4061205) has the molecular formula C₄₇H₄₈N₃O₇S₂- and a molecular weight of 831.05 g/mol. Its IUPAC name is 3-[[4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]methyl]-N-ethyl-3-methylanilino]methyl]benzenesulfonate.

Molecular Properties

• Compound Name: Tissueblue
• PubChem CID: 4061205
• Molecular Formula: C₄₇H₄₈N₃O₇S₂-
• Molecular Weight: 831.05 g/mol
• Exact Mass: 830.29
• IUPAC Name: 3-[[4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(3-sulfonatophenyl)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(S(=O)(=O)[O-])c4)C=C3C)c3ccc(N(CC)Cc4cccc(S(=O)(=O)[O-])c4)cc3C)cc2)cc1
• InChI: InChI=1S/C47H49N3O7S2/c1-6-49(31-35-11-9-13-43(29-35)58(51,52)53)40-21-25-45(33(4)27-40)47(37-15-17-38(18-16-37)48-39-19-23-42(24-20-39)57-8-3)46-26-22-41(28-34(46)5)50(7-2)32-36-12-10-14-44(30-36)59(54,55)56/h9-30H,6-8,31-32H2,1-5H3,(H2,51,52,53,54,55,56)/p-1
• InChIKey: YVNQAIFQFWTPLQ-UHFFFAOYSA-M
• XLogP: 8.96
• TPSA: 141.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.05
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 Tissueblue?

The IUPAC name of Tissueblue (CID 4061205) is 3-[[4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]methyl]-N-ethyl-3-methylanilino]methyl]benzenesulfonate.

What is the SMILES notation for Tissueblue?

The canonical SMILES for Tissueblue is CCOc1ccc(Nc2ccc(C(=C3C=C/C(=[N+](/CC)Cc4cccc(S(=O)(=O)[O-])c4)C=C3C)c3ccc(N(CC)Cc4cccc(S(=O)(=O)[O-])c4)cc3C)cc2)cc1.

What is the InChIKey of Tissueblue?

The InChIKey is YVNQAIFQFWTPLQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C47H49N3O7S2/c1-6-49(31-35-11-9-13-43(29-35)58(51,52)53)40-21-25-45(33(4)27-40)47(37-15-17-38(18-16-37)48-39-19-23-42(24-20-39)57-8-3)46-26-22-41(28-34(46)5)50(7-2)32-36-12-10-14-44(30-36)59(54,55)56/h9-30H,6-8,31-32H2,1-5H3,(H2,51,52,53,54,55,56)/p-1.

What are the key properties of Tissueblue?

Tissueblue has a molecular weight of 831.05 g/mol, XLogP of 8.96, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for Tissueblue is sourced from PubChem (CID 4061205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 4061205 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 5359 — approved-drug record (CC BY-SA 4.0)

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