sodium 2-[[4-[ethyl-[(3-oxidoperoxysulfanylphenyl)methyl]amino]phenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate

C37H35N2NaO9S3 — CID 59002052

About sodium 2-[[4-[ethyl-[(3-oxidoperoxysulfanylphenyl)methyl]amino]phenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate

sodium 2-[[4-[ethyl-[(3-oxidoperoxysulfanylphenyl)methyl]amino]phenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate (PubChem CID 59002052) has the molecular formula C37H35N2NaO9S3 and a molecular weight of 770.88 g/mol. Its IUPAC name is sodium 2-[[4-[ethyl-[(3-oxidoperoxysulfanylphenyl)methyl]amino]phenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate.

Molecular Properties

• Compound Name: sodium 2-[[4-[ethyl-[(3-oxidoperoxysulfanylphenyl)methyl]amino]phenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate
• PubChem CID: 59002052
• Molecular Formula: C37H35N2NaO9S3
• Molecular Weight: 770.88 g/mol
• Exact Mass: 770.14
• IUPAC Name: sodium 2-[[4-[ethyl-[(3-oxidoperoxysulfanylphenyl)methyl]amino]phenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate
• SMILES: CCN(Cc1cccc(SOO[O-])c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccccc2S(=O)(=O)[O-])cc1.[Na+]
• InChI: InChI=1S/C37H36N2O9S3.Na/c1-3-38(25-27-9-7-11-33(23-27)49-48-47-40)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(44,45)46)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(41,42)43;/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46);/q;+1/p-1
• InChIKey: LEZCGBZXPRISIQ-UHFFFAOYSA-M
• XLogP: 2.70
• TPSA: 159.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	770.88
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium 2-[[4-[ethyl-[(3-oxidoperoxysulfanylphenyl)methyl]amino]phenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate?

The IUPAC name of sodium 2-[[4-[ethyl-[(3-oxidoperoxysulfanylphenyl)methyl]amino]phenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate (CID 59002052) is sodium 2-[[4-[ethyl-[(3-oxidoperoxysulfanylphenyl)methyl]amino]phenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate.

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

The canonical SMILES for sodium 2-[[4-[ethyl-[(3-oxidoperoxysulfanylphenyl)methyl]amino]phenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate is CCN(Cc1cccc(SOO[O-])c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccccc2S(=O)(=O)[O-])cc1.[Na+].

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

The InChIKey is LEZCGBZXPRISIQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H36N2O9S3.Na/c1-3-38(25-27-9-7-11-33(23-27)49-48-47-40)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(44,45)46)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(41,42)43;/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46);/q;+1/p-1.

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

sodium 2-[[4-[ethyl-[(3-oxidoperoxysulfanylphenyl)methyl]amino]phenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate has a molecular weight of 770.88 g/mol, XLogP of 2.70, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 2-[[4-[ethyl-[(3-oxidoperoxysulfanylphenyl)methyl]amino]phenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate is sourced from PubChem (CID 59002052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).