3-[[4-(dimethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]-5-[2-[[(2-formyl-5-methylphenyl)diazenyl]-phenylmethylidene]hydrazinyl]-4-hydroxybenzenesulfonic acid

C27H27N9O5S — CID 159162967

About 3-[[4-(dimethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]-5-[2-[[(2-formyl-5-methylphenyl)diazenyl]-phenylmethylidene]hydrazinyl]-4-hydroxybenzenesulfonic acid

3-[[4-(dimethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]-5-[2-[[(2-formyl-5-methylphenyl)diazenyl]-phenylmethylidene]hydrazinyl]-4-hydroxybenzenesulfonic acid (PubChem CID 159162967) has the molecular formula C27H27N9O5S and a molecular weight of 589.64 g/mol. Its IUPAC name is 3-[[4-(dimethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]-5-[2-[[(2-formyl-5-methylphenyl)diazenyl]-phenylmethylidene]hydrazinyl]-4-hydroxybenzenesulfonic acid.

Molecular Properties

• Compound Name: 3-[[4-(dimethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]-5-[2-[[(2-formyl-5-methylphenyl)diazenyl]-phenylmethylidene]hydrazinyl]-4-hydroxybenzenesulfonic acid
• PubChem CID: 159162967
• Molecular Formula: C27H27N9O5S
• Molecular Weight: 589.64 g/mol
• Exact Mass: 589.19
• IUPAC Name: 3-[[4-(dimethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]-5-[2-[[(2-formyl-5-methylphenyl)diazenyl]-phenylmethylidene]hydrazinyl]-4-hydroxybenzenesulfonic acid
• SMILES: Cc1ccc(C=O)c(/N=N/C(=NNc2cc(S(=O)(=O)O)cc(Nc3nc(C)nc(N(C)C)n3)c2O)c2ccccc2)c1
• InChI: InChI=1S/C27H27N9O5S/c1-16-10-11-19(15-37)21(12-16)32-34-25(18-8-6-5-7-9-18)35-33-23-14-20(42(39,40)41)13-22(24(23)38)30-26-28-17(2)29-27(31-26)36(3)4/h5-15,33,38H,1-4H3,(H,39,40,41)(H,28,29,30,31)/b34-32+,35-25?
• InChIKey: PUEGULQHIOPFBT-PNWFRDLNSA-N
• XLogP: 4.62
• TPSA: 194.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.64
LogP ≤ 5	4.62
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-(dimethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]-5-[2-[[(2-formyl-5-methylphenyl)diazenyl]-phenylmethylidene]hydrazinyl]-4-hydroxybenzenesulfonic acid?

The IUPAC name of 3-[[4-(dimethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]-5-[2-[[(2-formyl-5-methylphenyl)diazenyl]-phenylmethylidene]hydrazinyl]-4-hydroxybenzenesulfonic acid (CID 159162967) is 3-[[4-(dimethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]-5-[2-[[(2-formyl-5-methylphenyl)diazenyl]-phenylmethylidene]hydrazinyl]-4-hydroxybenzenesulfonic acid.

What is the SMILES notation for 3-[[4-(dimethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]-5-[2-[[(2-formyl-5-methylphenyl)diazenyl]-phenylmethylidene]hydrazinyl]-4-hydroxybenzenesulfonic acid?

The canonical SMILES for 3-[[4-(dimethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]-5-[2-[[(2-formyl-5-methylphenyl)diazenyl]-phenylmethylidene]hydrazinyl]-4-hydroxybenzenesulfonic acid is Cc1ccc(C=O)c(/N=N/C(=NNc2cc(S(=O)(=O)O)cc(Nc3nc(C)nc(N(C)C)n3)c2O)c2ccccc2)c1.

What is the InChIKey of 3-[[4-(dimethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]-5-[2-[[(2-formyl-5-methylphenyl)diazenyl]-phenylmethylidene]hydrazinyl]-4-hydroxybenzenesulfonic acid?

The InChIKey is PUEGULQHIOPFBT-PNWFRDLNSA-N. The full InChI is InChI=1S/C27H27N9O5S/c1-16-10-11-19(15-37)21(12-16)32-34-25(18-8-6-5-7-9-18)35-33-23-14-20(42(39,40)41)13-22(24(23)38)30-26-28-17(2)29-27(31-26)36(3)4/h5-15,33,38H,1-4H3,(H,39,40,41)(H,28,29,30,31)/b34-32+,35-25?.

What are the key properties of 3-[[4-(dimethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]-5-[2-[[(2-formyl-5-methylphenyl)diazenyl]-phenylmethylidene]hydrazinyl]-4-hydroxybenzenesulfonic acid?

3-[[4-(dimethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]-5-[2-[[(2-formyl-5-methylphenyl)diazenyl]-phenylmethylidene]hydrazinyl]-4-hydroxybenzenesulfonic acid has a molecular weight of 589.64 g/mol, XLogP of 4.62, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(dimethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]-5-[2-[[(2-formyl-5-methylphenyl)diazenyl]-phenylmethylidene]hydrazinyl]-4-hydroxybenzenesulfonic acid is sourced from PubChem (CID 159162967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).