2-[[4-[4-[[4,6-bis(2-oxidoperoxysulfanylethylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonate

C20H26N12O12S4-4 — CID 58716171

IUPAC2-[[4-[4-[[4,6-bis(2-oxidoperoxysulfanylethylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonate
SMILESO=S(=O)([O-])CCNc1nc(NCCS(=O)(=O)[O-])nc(Nc2ccc(Nc3nc(NCCSOO[O-])nc(NCCSOO[O-])n3)cc2)n1
InChIInChI=1S/C20H30N12O12S4/c33-41-43-45-9-5-21-15-27-16(22-6-10-46-44-42-34)30-19(29-15)25-13-1-3-14(4-2-13)26-20-31-17(23-7-11-47(35,36)37)28-18(32-20)24-8-12-48(38,39)40/h1-4,33-34H,5-12H2,(H,35,36,37)(H,38,39,40)(H3,21,22,25,27,29,30)(H3,23,24,26,28,31,32)/p-4
InChIKeyXIQYNWXAIIKEKU-UHFFFAOYSA-J
MW754.77 g/mol
LogP-1.97
Rot. Bonds24

About 2-[[4-[4-[[4,6-bis(2-oxidoperoxysulfanylethylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonate

2-[[4-[4-[[4,6-bis(2-oxidoperoxysulfanylethylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonate (PubChem CID 58716171) has the molecular formula C20H26N12O12S4-4 and a molecular weight of 754.77 g/mol. Its IUPAC name is 2-[[4-[4-[[4,6-bis(2-oxidoperoxysulfanylethylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonate.

Molecular Properties

Compound Name2-[[4-[4-[[4,6-bis(2-oxidoperoxysulfanylethylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonate
PubChem CID58716171
Molecular FormulaC20H26N12O12S4-4
Molecular Weight754.77 g/mol
Exact Mass754.07
IUPAC Name2-[[4-[4-[[4,6-bis(2-oxidoperoxysulfanylethylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonate
SMILESO=S(=O)([O-])CCNc1nc(NCCS(=O)(=O)[O-])nc(Nc2ccc(Nc3nc(NCCSOO[O-])nc(NCCSOO[O-])n3)cc2)n1
InChIInChI=1S/C20H30N12O12S4/c33-41-43-45-9-5-21-15-27-16(22-6-10-46-44-42-34)30-19(29-15)25-13-1-3-14(4-2-13)26-20-31-17(23-7-11-47(35,36)37)28-18(32-20)24-8-12-48(38,39)40/h1-4,33-34H,5-12H2,(H,35,36,37)(H,38,39,40)(H3,21,22,25,27,29,30)(H3,23,24,26,28,31,32)/p-4
InChIKeyXIQYNWXAIIKEKU-UHFFFAOYSA-J
XLogP-1.97
TPSA346.96 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds24
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500754.77
LogP ≤ 5-1.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[4-[4-[[4,6-bis(2-oxidoperoxysulfanylethylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[[4,6-bis(2-oxidoperoxysulfanylethylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonate?
The IUPAC name of 2-[[4-[4-[[4,6-bis(2-oxidoperoxysulfanylethylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonate (CID 58716171) is 2-[[4-[4-[[4,6-bis(2-oxidoperoxysulfanylethylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonate.
What is the SMILES notation for 2-[[4-[4-[[4,6-bis(2-oxidoperoxysulfanylethylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonate?
The canonical SMILES for 2-[[4-[4-[[4,6-bis(2-oxidoperoxysulfanylethylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonate is O=S(=O)([O-])CCNc1nc(NCCS(=O)(=O)[O-])nc(Nc2ccc(Nc3nc(NCCSOO[O-])nc(NCCSOO[O-])n3)cc2)n1.
What is the InChIKey of 2-[[4-[4-[[4,6-bis(2-oxidoperoxysulfanylethylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonate?
The InChIKey is XIQYNWXAIIKEKU-UHFFFAOYSA-J. The full InChI is InChI=1S/C20H30N12O12S4/c33-41-43-45-9-5-21-15-27-16(22-6-10-46-44-42-34)30-19(29-15)25-13-1-3-14(4-2-13)26-20-31-17(23-7-11-47(35,36)37)28-18(32-20)24-8-12-48(38,39)40/h1-4,33-34H,5-12H2,(H,35,36,37)(H,38,39,40)(H3,21,22,25,27,29,30)(H3,23,24,26,28,31,32)/p-4.
What are the key properties of 2-[[4-[4-[[4,6-bis(2-oxidoperoxysulfanylethylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonate?
2-[[4-[4-[[4,6-bis(2-oxidoperoxysulfanylethylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonate has a molecular weight of 754.77 g/mol, XLogP of -1.97, 24 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[[4,6-bis(2-oxidoperoxysulfanylethylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonate is sourced from PubChem (CID 58716171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).