3-[[4-chloro-6-(N-ethyl-3-prop-2-enylanilino)-1,3,5-triazin-2-yl]amino]-5-[2-[[(2-formylphenyl)diazenyl]-phenylmethylidene]hydrazinyl]-4-hydroxybenzenesulfonic acid

C34H30ClN9O5S — CID 161082801

About 3-[[4-chloro-6-(N-ethyl-3-prop-2-enylanilino)-1,3,5-triazin-2-yl]amino]-5-[2-[[(2-formylphenyl)diazenyl]-phenylmethylidene]hydrazinyl]-4-hydroxybenzenesulfonic acid

3-[[4-chloro-6-(N-ethyl-3-prop-2-enylanilino)-1,3,5-triazin-2-yl]amino]-5-[2-[[(2-formylphenyl)diazenyl]-phenylmethylidene]hydrazinyl]-4-hydroxybenzenesulfonic acid (PubChem CID 161082801) has the molecular formula C34H30ClN9O5S and a molecular weight of 712.19 g/mol. Its IUPAC name is 3-[[4-chloro-6-(N-ethyl-3-prop-2-enylanilino)-1,3,5-triazin-2-yl]amino]-5-[2-[[(2-formylphenyl)diazenyl]-phenylmethylidene]hydrazinyl]-4-hydroxybenzenesulfonic acid.

Molecular Properties

• Compound Name: 3-[[4-chloro-6-(N-ethyl-3-prop-2-enylanilino)-1,3,5-triazin-2-yl]amino]-5-[2-[[(2-formylphenyl)diazenyl]-phenylmethylidene]hydrazinyl]-4-hydroxybenzenesulfonic acid
• PubChem CID: 161082801
• Molecular Formula: C34H30ClN9O5S
• Molecular Weight: 712.19 g/mol
• Exact Mass: 711.18
• IUPAC Name: 3-[[4-chloro-6-(N-ethyl-3-prop-2-enylanilino)-1,3,5-triazin-2-yl]amino]-5-[2-[[(2-formylphenyl)diazenyl]-phenylmethylidene]hydrazinyl]-4-hydroxybenzenesulfonic acid
• SMILES: C=CCc1cccc(N(CC)c2nc(Cl)nc(Nc3cc(S(=O)(=O)O)cc(NN=C(/N=N/c4ccccc4C=O)c4ccccc4)c3O)n2)c1
• InChI: InChI=1S/C34H30ClN9O5S/c1-3-11-22-12-10-16-25(18-22)44(4-2)34-38-32(35)37-33(39-34)36-28-19-26(50(47,48)49)20-29(30(28)46)41-43-31(23-13-6-5-7-14-23)42-40-27-17-9-8-15-24(27)21-45/h3,5-10,12-21,41,46H,1,4,11H2,2H3,(H,47,48,49)(H,36,37,38,39)/b42-40+,43-31?
• InChIKey: YSDJVNJCONPYEP-CSUIADCTSA-N
• XLogP: 7.48
• TPSA: 194.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	712.19
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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-prop-2-enylanilino)-1,3,5-triazin-2-yl]amino]-5-[2-[[(2-formylphenyl)diazenyl]-phenylmethylidene]hydrazinyl]-4-hydroxybenzenesulfonic acid?

The IUPAC name of 3-[[4-chloro-6-(N-ethyl-3-prop-2-enylanilino)-1,3,5-triazin-2-yl]amino]-5-[2-[[(2-formylphenyl)diazenyl]-phenylmethylidene]hydrazinyl]-4-hydroxybenzenesulfonic acid (CID 161082801) is 3-[[4-chloro-6-(N-ethyl-3-prop-2-enylanilino)-1,3,5-triazin-2-yl]amino]-5-[2-[[(2-formylphenyl)diazenyl]-phenylmethylidene]hydrazinyl]-4-hydroxybenzenesulfonic acid.

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

The canonical SMILES for 3-[[4-chloro-6-(N-ethyl-3-prop-2-enylanilino)-1,3,5-triazin-2-yl]amino]-5-[2-[[(2-formylphenyl)diazenyl]-phenylmethylidene]hydrazinyl]-4-hydroxybenzenesulfonic acid is C=CCc1cccc(N(CC)c2nc(Cl)nc(Nc3cc(S(=O)(=O)O)cc(NN=C(/N=N/c4ccccc4C=O)c4ccccc4)c3O)n2)c1.

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

The InChIKey is YSDJVNJCONPYEP-CSUIADCTSA-N. The full InChI is InChI=1S/C34H30ClN9O5S/c1-3-11-22-12-10-16-25(18-22)44(4-2)34-38-32(35)37-33(39-34)36-28-19-26(50(47,48)49)20-29(30(28)46)41-43-31(23-13-6-5-7-14-23)42-40-27-17-9-8-15-24(27)21-45/h3,5-10,12-21,41,46H,1,4,11H2,2H3,(H,47,48,49)(H,36,37,38,39)/b42-40+,43-31?.

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

3-[[4-chloro-6-(N-ethyl-3-prop-2-enylanilino)-1,3,5-triazin-2-yl]amino]-5-[2-[[(2-formylphenyl)diazenyl]-phenylmethylidene]hydrazinyl]-4-hydroxybenzenesulfonic acid has a molecular weight of 712.19 g/mol, XLogP of 7.48, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-chloro-6-(N-ethyl-3-prop-2-enylanilino)-1,3,5-triazin-2-yl]amino]-5-[2-[[(2-formylphenyl)diazenyl]-phenylmethylidene]hydrazinyl]-4-hydroxybenzenesulfonic acid is sourced from PubChem (CID 161082801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).