3-[2-(1,5-disulfonaphthalen-2-yl)hydrazinyl]-5-[[4-(N-ethylanilino)-6-(3-triethoxysilylpropylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-2,7-disulfonic acid

C40H48N8O16S4Si — CID 90733125

About 3-[2-(1,5-disulfonaphthalen-2-yl)hydrazinyl]-5-[[4-(N-ethylanilino)-6-(3-triethoxysilylpropylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-2,7-disulfonic acid

3-[2-(1,5-disulfonaphthalen-2-yl)hydrazinyl]-5-[[4-(N-ethylanilino)-6-(3-triethoxysilylpropylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-2,7-disulfonic acid (PubChem CID 90733125) has the molecular formula C40H48N8O16S4Si and a molecular weight of 1053.22 g/mol. Its IUPAC name is 3-[2-(1,5-disulfonaphthalen-2-yl)hydrazinyl]-5-[[4-(N-ethylanilino)-6-(3-triethoxysilylpropylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: 3-[2-(1,5-disulfonaphthalen-2-yl)hydrazinyl]-5-[[4-(N-ethylanilino)-6-(3-triethoxysilylpropylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-2,7-disulfonic acid
• PubChem CID: 90733125
• Molecular Formula: C40H48N8O16S4Si
• Molecular Weight: 1053.22 g/mol
• Exact Mass: 1052.18
• IUPAC Name: 3-[2-(1,5-disulfonaphthalen-2-yl)hydrazinyl]-5-[[4-(N-ethylanilino)-6-(3-triethoxysilylpropylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-2,7-disulfonic acid
• SMILES: CCO[Si](CCCNc1nc(Nc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(NNc4ccc5c(S(=O)(=O)O)cccc5c4S(=O)(=O)O)c(O)c23)nc(N(CC)c2ccccc2)n1)(OCC)OCC
• InChI: InChI=1S/C40H48N8O16S4Si/c1-5-48(26-14-10-9-11-15-26)40-44-38(41-20-13-21-69(62-6-2,63-7-3)64-8-4)43-39(45-40)42-31-24-27(65(50,51)52)22-25-23-33(67(56,57)58)35(36(49)34(25)31)47-46-30-19-18-28-29(37(30)68(59,60)61)16-12-17-32(28)66(53,54)55/h9-12,14-19,22-24,46-47,49H,5-8,13,20-21H2,1-4H3,(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H2,41,42,43,44,45)
• InChIKey: WYBGFCLEDXFXCM-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 355.43 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 23
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1053.22
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,5-disulfonaphthalen-2-yl)hydrazinyl]-5-[[4-(N-ethylanilino)-6-(3-triethoxysilylpropylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-2,7-disulfonic acid?

The IUPAC name of 3-[2-(1,5-disulfonaphthalen-2-yl)hydrazinyl]-5-[[4-(N-ethylanilino)-6-(3-triethoxysilylpropylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-2,7-disulfonic acid (CID 90733125) is 3-[2-(1,5-disulfonaphthalen-2-yl)hydrazinyl]-5-[[4-(N-ethylanilino)-6-(3-triethoxysilylpropylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-2,7-disulfonic acid.

What is the SMILES notation for 3-[2-(1,5-disulfonaphthalen-2-yl)hydrazinyl]-5-[[4-(N-ethylanilino)-6-(3-triethoxysilylpropylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-2,7-disulfonic acid?

The canonical SMILES for 3-[2-(1,5-disulfonaphthalen-2-yl)hydrazinyl]-5-[[4-(N-ethylanilino)-6-(3-triethoxysilylpropylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-2,7-disulfonic acid is CCO[Si](CCCNc1nc(Nc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(NNc4ccc5c(S(=O)(=O)O)cccc5c4S(=O)(=O)O)c(O)c23)nc(N(CC)c2ccccc2)n1)(OCC)OCC.

What is the InChIKey of 3-[2-(1,5-disulfonaphthalen-2-yl)hydrazinyl]-5-[[4-(N-ethylanilino)-6-(3-triethoxysilylpropylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-2,7-disulfonic acid?

The InChIKey is WYBGFCLEDXFXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48N8O16S4Si/c1-5-48(26-14-10-9-11-15-26)40-44-38(41-20-13-21-69(62-6-2,63-7-3)64-8-4)43-39(45-40)42-31-24-27(65(50,51)52)22-25-23-33(67(56,57)58)35(36(49)34(25)31)47-46-30-19-18-28-29(37(30)68(59,60)61)16-12-17-32(28)66(53,54)55/h9-12,14-19,22-24,46-47,49H,5-8,13,20-21H2,1-4H3,(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H2,41,42,43,44,45).

What are the key properties of 3-[2-(1,5-disulfonaphthalen-2-yl)hydrazinyl]-5-[[4-(N-ethylanilino)-6-(3-triethoxysilylpropylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-2,7-disulfonic acid?

3-[2-(1,5-disulfonaphthalen-2-yl)hydrazinyl]-5-[[4-(N-ethylanilino)-6-(3-triethoxysilylpropylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-2,7-disulfonic acid has a molecular weight of 1053.22 g/mol, XLogP of 6.06, 23 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(1,5-disulfonaphthalen-2-yl)hydrazinyl]-5-[[4-(N-ethylanilino)-6-(3-triethoxysilylpropylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 90733125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).