sodium 3-[[[4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethylazaniumyl]methyl]benzenesulfonate

C46H47N3NaO7S2+ — CID 101129220

About sodium 3-[[[4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethylazaniumyl]methyl]benzenesulfonate

sodium 3-[[[4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethylazaniumyl]methyl]benzenesulfonate (PubChem CID 101129220) has the molecular formula C46H47N3NaO7S2+ and a molecular weight of 841.02 g/mol. Its IUPAC name is sodium 3-[[[4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethylazaniumyl]methyl]benzenesulfonate.

Molecular Properties

• Compound Name: sodium 3-[[[4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethylazaniumyl]methyl]benzenesulfonate
• PubChem CID: 101129220
• Molecular Formula: C46H47N3NaO7S2+
• Molecular Weight: 841.02 g/mol
• Exact Mass: 840.27
• IUPAC Name: sodium 3-[[[4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethylazaniumyl]methyl]benzenesulfonate
• SMILES: CCOc1ccc(Nc2ccc(C(=C3C=CC(=[N+](CC)Cc4cccc(S(=O)(=O)[O-])c4)C=C3)c3ccc(N(CC)Cc4cccc(S(=O)(=O)O)c4)cc3C)cc2)cc1.[Na+]
• InChI: InChI=1S/C46H47N3O7S2.Na/c1-5-48(31-34-10-8-12-43(29-34)57(50,51)52)40-22-16-37(17-23-40)46(36-14-18-38(19-15-36)47-39-20-25-42(26-21-39)56-7-3)45-27-24-41(28-33(45)4)49(6-2)32-35-11-9-13-44(30-35)58(53,54)55;/h8-30H,5-7,31-32H2,1-4H3,(H2,50,51,52,53,54,55);/q;+1
• InChIKey: LESGTJZLNWATEC-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 139.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.02
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 sodium 3-[[[4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethylazaniumyl]methyl]benzenesulfonate?

The IUPAC name of sodium 3-[[[4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethylazaniumyl]methyl]benzenesulfonate (CID 101129220) is sodium 3-[[[4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethylazaniumyl]methyl]benzenesulfonate.

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

The canonical SMILES for sodium 3-[[[4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethylazaniumyl]methyl]benzenesulfonate is CCOc1ccc(Nc2ccc(C(=C3C=CC(=[N+](CC)Cc4cccc(S(=O)(=O)[O-])c4)C=C3)c3ccc(N(CC)Cc4cccc(S(=O)(=O)O)c4)cc3C)cc2)cc1.[Na+].

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

The InChIKey is LESGTJZLNWATEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H47N3O7S2.Na/c1-5-48(31-34-10-8-12-43(29-34)57(50,51)52)40-22-16-37(17-23-40)46(36-14-18-38(19-15-36)47-39-20-25-42(26-21-39)56-7-3)45-27-24-41(28-33(45)4)49(6-2)32-35-11-9-13-44(30-35)58(53,54)55;/h8-30H,5-7,31-32H2,1-4H3,(H2,50,51,52,53,54,55);/q;+1.

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

sodium 3-[[[4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethylazaniumyl]methyl]benzenesulfonate has a molecular weight of 841.02 g/mol, XLogP of 5.92, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 3-[[[4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethylazaniumyl]methyl]benzenesulfonate is sourced from PubChem (CID 101129220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).