sodium 2-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-[3-[[4-[2-(methoxymethylamino)ethoxy]-6-methyl-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]ethanesulfonate

C23H34N11NaO7S — CID 59172487

About sodium 2-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-[3-[[4-[2-(methoxymethylamino)ethoxy]-6-methyl-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]ethanesulfonate

sodium 2-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-[3-[[4-[2-(methoxymethylamino)ethoxy]-6-methyl-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]ethanesulfonate (PubChem CID 59172487) has the molecular formula C23H34N11NaO7S and a molecular weight of 631.65 g/mol. Its IUPAC name is sodium 2-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-[3-[[4-[2-(methoxymethylamino)ethoxy]-6-methyl-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]ethanesulfonate.

Molecular Properties

• Compound Name: sodium 2-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-[3-[[4-[2-(methoxymethylamino)ethoxy]-6-methyl-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]ethanesulfonate
• PubChem CID: 59172487
• Molecular Formula: C23H34N11NaO7S
• Molecular Weight: 631.65 g/mol
• Exact Mass: 631.23
• IUPAC Name: sodium 2-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-[3-[[4-[2-(methoxymethylamino)ethoxy]-6-methyl-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]ethanesulfonate
• SMILES: COCNCCOc1nc(C)nc(Nc2cccc(Nc3nc(NCCOCCO)nc(NCCS(=O)(=O)[O-])n3)c2)n1.[Na+]
• InChI: InChI=1S/C23H35N11O7S.Na/c1-16-27-21(34-23(28-16)41-11-6-24-15-39-2)29-17-4-3-5-18(14-17)30-22-32-19(25-7-10-40-12-9-35)31-20(33-22)26-8-13-42(36,37)38;/h3-5,14,24,35H,6-13,15H2,1-2H3,(H,36,37,38)(H,27,28,29,34)(H3,25,26,30,31,32,33);/q;+1/p-1
• InChIKey: UKBAEUQEAYJUNQ-UHFFFAOYSA-M
• XLogP: -3.19
• TPSA: 242.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	631.65
LogP ≤ 5	-3.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium 2-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-[3-[[4-[2-(methoxymethylamino)ethoxy]-6-methyl-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]ethanesulfonate?

The IUPAC name of sodium 2-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-[3-[[4-[2-(methoxymethylamino)ethoxy]-6-methyl-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]ethanesulfonate (CID 59172487) is sodium 2-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-[3-[[4-[2-(methoxymethylamino)ethoxy]-6-methyl-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]ethanesulfonate.

What is the SMILES notation for sodium 2-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-[3-[[4-[2-(methoxymethylamino)ethoxy]-6-methyl-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]ethanesulfonate?

The canonical SMILES for sodium 2-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-[3-[[4-[2-(methoxymethylamino)ethoxy]-6-methyl-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]ethanesulfonate is COCNCCOc1nc(C)nc(Nc2cccc(Nc3nc(NCCOCCO)nc(NCCS(=O)(=O)[O-])n3)c2)n1.[Na+].

What is the InChIKey of sodium 2-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-[3-[[4-[2-(methoxymethylamino)ethoxy]-6-methyl-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]ethanesulfonate?

The InChIKey is UKBAEUQEAYJUNQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H35N11O7S.Na/c1-16-27-21(34-23(28-16)41-11-6-24-15-39-2)29-17-4-3-5-18(14-17)30-22-32-19(25-7-10-40-12-9-35)31-20(33-22)26-8-13-42(36,37)38;/h3-5,14,24,35H,6-13,15H2,1-2H3,(H,36,37,38)(H,27,28,29,34)(H3,25,26,30,31,32,33);/q;+1/p-1.

What are the key properties of sodium 2-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-[3-[[4-[2-(methoxymethylamino)ethoxy]-6-methyl-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]ethanesulfonate?

sodium 2-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-[3-[[4-[2-(methoxymethylamino)ethoxy]-6-methyl-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]ethanesulfonate has a molecular weight of 631.65 g/mol, XLogP of -3.19, 20 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 2-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-[3-[[4-[2-(methoxymethylamino)ethoxy]-6-methyl-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]ethanesulfonate is sourced from PubChem (CID 59172487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).