[3-[[4-[[4-ethyl-6-(2-methoxysulfonylethylamino)-1,3,5-triazin-2-yl]methyl]-3-(3-methoxysulfonylpropoxy)phenyl]diazenyl]phenyl]methanesulfonic acid

C26H34N6O10S3 — CID 158663344

About [3-[[4-[[4-ethyl-6-(2-methoxysulfonylethylamino)-1,3,5-triazin-2-yl]methyl]-3-(3-methoxysulfonylpropoxy)phenyl]diazenyl]phenyl]methanesulfonic acid

[3-[[4-[[4-ethyl-6-(2-methoxysulfonylethylamino)-1,3,5-triazin-2-yl]methyl]-3-(3-methoxysulfonylpropoxy)phenyl]diazenyl]phenyl]methanesulfonic acid (PubChem CID 158663344) has the molecular formula C26H34N6O10S3 and a molecular weight of 686.79 g/mol. Its IUPAC name is [3-[[4-[[4-ethyl-6-(2-methoxysulfonylethylamino)-1,3,5-triazin-2-yl]methyl]-3-(3-methoxysulfonylpropoxy)phenyl]diazenyl]phenyl]methanesulfonic acid.

Molecular Properties

• Compound Name: [3-[[4-[[4-ethyl-6-(2-methoxysulfonylethylamino)-1,3,5-triazin-2-yl]methyl]-3-(3-methoxysulfonylpropoxy)phenyl]diazenyl]phenyl]methanesulfonic acid
• PubChem CID: 158663344
• Molecular Formula: C26H34N6O10S3
• Molecular Weight: 686.79 g/mol
• Exact Mass: 686.15
• IUPAC Name: [3-[[4-[[4-ethyl-6-(2-methoxysulfonylethylamino)-1,3,5-triazin-2-yl]methyl]-3-(3-methoxysulfonylpropoxy)phenyl]diazenyl]phenyl]methanesulfonic acid
• SMILES: CCc1nc(Cc2ccc(/N=N/c3cccc(CS(=O)(=O)O)c3)cc2OCCCS(=O)(=O)OC)nc(NCCS(=O)(=O)OC)n1
• InChI: InChI=1S/C26H34N6O10S3/c1-4-24-28-25(30-26(29-24)27-11-14-45(38,39)41-3)16-20-9-10-22(17-23(20)42-12-6-13-44(36,37)40-2)32-31-21-8-5-7-19(15-21)18-43(33,34)35/h5,7-10,15,17H,4,6,11-14,16,18H2,1-3H3,(H,33,34,35)(H,27,28,29,30)/b32-31+
• InChIKey: LGLLZSPBBZFJHM-QNEJGDQOSA-N
• XLogP: 2.96
• TPSA: 225.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.79
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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 [3-[[4-[[4-ethyl-6-(2-methoxysulfonylethylamino)-1,3,5-triazin-2-yl]methyl]-3-(3-methoxysulfonylpropoxy)phenyl]diazenyl]phenyl]methanesulfonic acid?

The IUPAC name of [3-[[4-[[4-ethyl-6-(2-methoxysulfonylethylamino)-1,3,5-triazin-2-yl]methyl]-3-(3-methoxysulfonylpropoxy)phenyl]diazenyl]phenyl]methanesulfonic acid (CID 158663344) is [3-[[4-[[4-ethyl-6-(2-methoxysulfonylethylamino)-1,3,5-triazin-2-yl]methyl]-3-(3-methoxysulfonylpropoxy)phenyl]diazenyl]phenyl]methanesulfonic acid.

What is the SMILES notation for [3-[[4-[[4-ethyl-6-(2-methoxysulfonylethylamino)-1,3,5-triazin-2-yl]methyl]-3-(3-methoxysulfonylpropoxy)phenyl]diazenyl]phenyl]methanesulfonic acid?

The canonical SMILES for [3-[[4-[[4-ethyl-6-(2-methoxysulfonylethylamino)-1,3,5-triazin-2-yl]methyl]-3-(3-methoxysulfonylpropoxy)phenyl]diazenyl]phenyl]methanesulfonic acid is CCc1nc(Cc2ccc(/N=N/c3cccc(CS(=O)(=O)O)c3)cc2OCCCS(=O)(=O)OC)nc(NCCS(=O)(=O)OC)n1.

What is the InChIKey of [3-[[4-[[4-ethyl-6-(2-methoxysulfonylethylamino)-1,3,5-triazin-2-yl]methyl]-3-(3-methoxysulfonylpropoxy)phenyl]diazenyl]phenyl]methanesulfonic acid?

The InChIKey is LGLLZSPBBZFJHM-QNEJGDQOSA-N. The full InChI is InChI=1S/C26H34N6O10S3/c1-4-24-28-25(30-26(29-24)27-11-14-45(38,39)41-3)16-20-9-10-22(17-23(20)42-12-6-13-44(36,37)40-2)32-31-21-8-5-7-19(15-21)18-43(33,34)35/h5,7-10,15,17H,4,6,11-14,16,18H2,1-3H3,(H,33,34,35)(H,27,28,29,30)/b32-31+.

What are the key properties of [3-[[4-[[4-ethyl-6-(2-methoxysulfonylethylamino)-1,3,5-triazin-2-yl]methyl]-3-(3-methoxysulfonylpropoxy)phenyl]diazenyl]phenyl]methanesulfonic acid?

[3-[[4-[[4-ethyl-6-(2-methoxysulfonylethylamino)-1,3,5-triazin-2-yl]methyl]-3-(3-methoxysulfonylpropoxy)phenyl]diazenyl]phenyl]methanesulfonic acid has a molecular weight of 686.79 g/mol, XLogP of 2.96, 18 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[4-[[4-ethyl-6-(2-methoxysulfonylethylamino)-1,3,5-triazin-2-yl]methyl]-3-(3-methoxysulfonylpropoxy)phenyl]diazenyl]phenyl]methanesulfonic acid is sourced from PubChem (CID 158663344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).