5-[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]phenyl]sulfonyloxyethenyl]benzenesulfonic acid

C34H30N10O8S2 — CID 154944216

About 5-[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]phenyl]sulfonyloxyethenyl]benzenesulfonic acid

5-[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]phenyl]sulfonyloxyethenyl]benzenesulfonic acid (PubChem CID 154944216) has the molecular formula C34H30N10O8S2 and a molecular weight of 770.81 g/mol. Its IUPAC name is 5-[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]phenyl]sulfonyloxyethenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 5-[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]phenyl]sulfonyloxyethenyl]benzenesulfonic acid
• PubChem CID: 154944216
• Molecular Formula: C34H30N10O8S2
• Molecular Weight: 770.81 g/mol
• Exact Mass: 770.17
• IUPAC Name: 5-[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]phenyl]sulfonyloxyethenyl]benzenesulfonic acid
• SMILES: COc1nc(Nc2ccccc2)nc(Nc2ccc(S(=O)(=O)O/C=C/c3ccc(Nc4nc(Nc5ccccc5)nc(OC)n4)cc3S(=O)(=O)O)cc2)n1
• InChI: InChI=1S/C34H30N10O8S2/c1-50-33-41-29(35-23-9-5-3-6-10-23)39-31(43-33)37-25-15-17-27(18-16-25)54(48,49)52-20-19-22-13-14-26(21-28(22)53(45,46)47)38-32-40-30(42-34(44-32)51-2)36-24-11-7-4-8-12-24/h3-21H,1-2H3,(H,45,46,47)(H2,35,37,39,41,43)(H2,36,38,40,42,44)/b20-19+
• InChIKey: DQFRZIZOVIGQPH-FMQUCBEESA-N
• XLogP: 5.67
• TPSA: 241.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	770.81
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]phenyl]sulfonyloxyethenyl]benzenesulfonic acid?

The IUPAC name of 5-[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]phenyl]sulfonyloxyethenyl]benzenesulfonic acid (CID 154944216) is 5-[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]phenyl]sulfonyloxyethenyl]benzenesulfonic acid.

What is the SMILES notation for 5-[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]phenyl]sulfonyloxyethenyl]benzenesulfonic acid?

The canonical SMILES for 5-[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]phenyl]sulfonyloxyethenyl]benzenesulfonic acid is COc1nc(Nc2ccccc2)nc(Nc2ccc(S(=O)(=O)O/C=C/c3ccc(Nc4nc(Nc5ccccc5)nc(OC)n4)cc3S(=O)(=O)O)cc2)n1.

What is the InChIKey of 5-[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]phenyl]sulfonyloxyethenyl]benzenesulfonic acid?

The InChIKey is DQFRZIZOVIGQPH-FMQUCBEESA-N. The full InChI is InChI=1S/C34H30N10O8S2/c1-50-33-41-29(35-23-9-5-3-6-10-23)39-31(43-33)37-25-15-17-27(18-16-25)54(48,49)52-20-19-22-13-14-26(21-28(22)53(45,46)47)38-32-40-30(42-34(44-32)51-2)36-24-11-7-4-8-12-24/h3-21H,1-2H3,(H,45,46,47)(H2,35,37,39,41,43)(H2,36,38,40,42,44)/b20-19+.

What are the key properties of 5-[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]phenyl]sulfonyloxyethenyl]benzenesulfonic acid?

5-[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]phenyl]sulfonyloxyethenyl]benzenesulfonic acid has a molecular weight of 770.81 g/mol, XLogP of 5.67, 15 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]phenyl]sulfonyloxyethenyl]benzenesulfonic acid is sourced from PubChem (CID 154944216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).