3-[[4-chloro-6-[N-ethyl-3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-5-[2-[[(2-formylphenyl)diazenyl]-(4-sulfophenyl)methylidene]hydrazinyl]-4-hydroxybenzenesulfonic acid

C33H30ClN9O14S4 — CID 160594161

About 3-[[4-chloro-6-[N-ethyl-3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-5-[2-[[(2-formylphenyl)diazenyl]-(4-sulfophenyl)methylidene]hydrazinyl]-4-hydroxybenzenesulfonic acid

3-[[4-chloro-6-[N-ethyl-3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-5-[2-[[(2-formylphenyl)diazenyl]-(4-sulfophenyl)methylidene]hydrazinyl]-4-hydroxybenzenesulfonic acid (PubChem CID 160594161) has the molecular formula C33H30ClN9O14S4 and a molecular weight of 940.37 g/mol. Its IUPAC name is 3-[[4-chloro-6-[N-ethyl-3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-5-[2-[[(2-formylphenyl)diazenyl]-(4-sulfophenyl)methylidene]hydrazinyl]-4-hydroxybenzenesulfonic acid.

Molecular Properties

• Compound Name: 3-[[4-chloro-6-[N-ethyl-3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-5-[2-[[(2-formylphenyl)diazenyl]-(4-sulfophenyl)methylidene]hydrazinyl]-4-hydroxybenzenesulfonic acid
• PubChem CID: 160594161
• Molecular Formula: C33H30ClN9O14S4
• Molecular Weight: 940.37 g/mol
• Exact Mass: 939.05
• IUPAC Name: 3-[[4-chloro-6-[N-ethyl-3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-5-[2-[[(2-formylphenyl)diazenyl]-(4-sulfophenyl)methylidene]hydrazinyl]-4-hydroxybenzenesulfonic acid
• SMILES: CCN(c1cccc(S(=O)(=O)CCOS(=O)(=O)O)c1)c1nc(Cl)nc(Nc2cc(S(=O)(=O)O)cc(NN=C(/N=N/c3ccccc3C=O)c3ccc(S(=O)(=O)O)cc3)c2O)n1
• InChI: InChI=1S/C33H30ClN9O14S4/c1-2-43(22-7-5-8-24(16-22)58(46,47)15-14-57-61(54,55)56)33-37-31(34)36-32(38-33)35-27-17-25(60(51,52)53)18-28(29(27)45)40-42-30(20-10-12-23(13-11-20)59(48,49)50)41-39-26-9-4-3-6-21(26)19-44/h3-13,16-19,40,45H,2,14-15H2,1H3,(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,35,36,37,38)/b41-39+,42-30?
• InChIKey: WYKLCCQPRLMWRK-ASBXSCFPSA-N
• XLogP: 4.59
• TPSA: 346.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	940.37
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-6-[N-ethyl-3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-5-[2-[[(2-formylphenyl)diazenyl]-(4-sulfophenyl)methylidene]hydrazinyl]-4-hydroxybenzenesulfonic acid?

The IUPAC name of 3-[[4-chloro-6-[N-ethyl-3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-5-[2-[[(2-formylphenyl)diazenyl]-(4-sulfophenyl)methylidene]hydrazinyl]-4-hydroxybenzenesulfonic acid (CID 160594161) is 3-[[4-chloro-6-[N-ethyl-3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-5-[2-[[(2-formylphenyl)diazenyl]-(4-sulfophenyl)methylidene]hydrazinyl]-4-hydroxybenzenesulfonic acid.

What is the SMILES notation for 3-[[4-chloro-6-[N-ethyl-3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-5-[2-[[(2-formylphenyl)diazenyl]-(4-sulfophenyl)methylidene]hydrazinyl]-4-hydroxybenzenesulfonic acid?

The canonical SMILES for 3-[[4-chloro-6-[N-ethyl-3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-5-[2-[[(2-formylphenyl)diazenyl]-(4-sulfophenyl)methylidene]hydrazinyl]-4-hydroxybenzenesulfonic acid is CCN(c1cccc(S(=O)(=O)CCOS(=O)(=O)O)c1)c1nc(Cl)nc(Nc2cc(S(=O)(=O)O)cc(NN=C(/N=N/c3ccccc3C=O)c3ccc(S(=O)(=O)O)cc3)c2O)n1.

What is the InChIKey of 3-[[4-chloro-6-[N-ethyl-3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-5-[2-[[(2-formylphenyl)diazenyl]-(4-sulfophenyl)methylidene]hydrazinyl]-4-hydroxybenzenesulfonic acid?

The InChIKey is WYKLCCQPRLMWRK-ASBXSCFPSA-N. The full InChI is InChI=1S/C33H30ClN9O14S4/c1-2-43(22-7-5-8-24(16-22)58(46,47)15-14-57-61(54,55)56)33-37-31(34)36-32(38-33)35-27-17-25(60(51,52)53)18-28(29(27)45)40-42-30(20-10-12-23(13-11-20)59(48,49)50)41-39-26-9-4-3-6-21(26)19-44/h3-13,16-19,40,45H,2,14-15H2,1H3,(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,35,36,37,38)/b41-39+,42-30?.

What are the key properties of 3-[[4-chloro-6-[N-ethyl-3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-5-[2-[[(2-formylphenyl)diazenyl]-(4-sulfophenyl)methylidene]hydrazinyl]-4-hydroxybenzenesulfonic acid?

3-[[4-chloro-6-[N-ethyl-3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-5-[2-[[(2-formylphenyl)diazenyl]-(4-sulfophenyl)methylidene]hydrazinyl]-4-hydroxybenzenesulfonic acid has a molecular weight of 940.37 g/mol, XLogP of 4.59, 17 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-chloro-6-[N-ethyl-3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-5-[2-[[(2-formylphenyl)diazenyl]-(4-sulfophenyl)methylidene]hydrazinyl]-4-hydroxybenzenesulfonic acid is sourced from PubChem (CID 160594161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).