tetrapotassium;5-[[4-[ethyl-(3-hydroxy-2-methylpropyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-[ethyl-(3-hydroxy-2-methylpropyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfinatooxyphenyl]ethenyl]benzenesulfonate

C36H48K4N12O14S4 — CID 59086948

IUPACtetrapotassium;5-[[4-[ethyl-(3-hydroxy-2-methylpropyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-[ethyl-(3-hydroxy-2-methylpropyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfinatooxyphenyl]ethenyl]benzenesulfonate
SMILESCCN(CC(C)CO)c1nc(NCCS(=O)(=O)[O-])nc(Nc2ccc(C=Cc3ccc(Nc4nc(NCCS(=O)(=O)[O-])nc(N(CC)CC(C)CO)n4)cc3S(=O)(=O)[O-])c(OS(=O)[O-])c2)n1.[K+].[K+].[K+].[K+]
InChIInChI=1S/C36H52N12O14S4.4K/c1-5-47(19-23(3)21-49)35-43-31(37-13-15-64(53,54)55)41-33(45-35)39-27-11-9-25(29(17-27)62-63(51)52)7-8-26-10-12-28(18-30(26)66(59,60)61)40-34-42-32(38-14-16-65(56,57)58)44-36(46-34)48(6-2)20-24(4)22-50;;;;/h7-12,17-18,23-24,49-50H,5-6,13-16,19-22H2,1-4H3,(H,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H2,37,39,41,43,45)(H2,38,40,42,44,46);;;;/q;4*+1/p-4
InChIKeyCCESAXDSQCEQLT-UHFFFAOYSA-J
MW1157.51 g/mol
LogP-11.37
Rot. Bonds27

About tetrapotassium;5-[[4-[ethyl-(3-hydroxy-2-methylpropyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-[ethyl-(3-hydroxy-2-methylpropyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfinatooxyphenyl]ethenyl]benzenesulfonate

tetrapotassium;5-[[4-[ethyl-(3-hydroxy-2-methylpropyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-[ethyl-(3-hydroxy-2-methylpropyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfinatooxyphenyl]ethenyl]benzenesulfonate (PubChem CID 59086948) has the molecular formula C36H48K4N12O14S4 and a molecular weight of 1157.51 g/mol. Its IUPAC name is tetrapotassium;5-[[4-[ethyl-(3-hydroxy-2-methylpropyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-[ethyl-(3-hydroxy-2-methylpropyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfinatooxyphenyl]ethenyl]benzenesulfonate.

Molecular Properties

Compound Nametetrapotassium;5-[[4-[ethyl-(3-hydroxy-2-methylpropyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-[ethyl-(3-hydroxy-2-methylpropyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfinatooxyphenyl]ethenyl]benzenesulfonate
PubChem CID59086948
Molecular FormulaC36H48K4N12O14S4
Molecular Weight1157.51 g/mol
Exact Mass1156.08
IUPAC Nametetrapotassium;5-[[4-[ethyl-(3-hydroxy-2-methylpropyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-[ethyl-(3-hydroxy-2-methylpropyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfinatooxyphenyl]ethenyl]benzenesulfonate
SMILESCCN(CC(C)CO)c1nc(NCCS(=O)(=O)[O-])nc(Nc2ccc(C=Cc3ccc(Nc4nc(NCCS(=O)(=O)[O-])nc(N(CC)CC(C)CO)n4)cc3S(=O)(=O)[O-])c(OS(=O)[O-])c2)n1.[K+].[K+].[K+].[K+]
InChIInChI=1S/C36H52N12O14S4.4K/c1-5-47(19-23(3)21-49)35-43-31(37-13-15-64(53,54)55)41-33(45-35)39-27-11-9-25(29(17-27)62-63(51)52)7-8-26-10-12-28(18-30(26)66(59,60)61)40-34-42-32(38-14-16-65(56,57)58)44-36(46-34)48(6-2)20-24(4)22-50;;;;/h7-12,17-18,23-24,49-50H,5-6,13-16,19-22H2,1-4H3,(H,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H2,37,39,41,43,45)(H2,38,40,42,44,46);;;;/q;4*+1/p-4
InChIKeyCCESAXDSQCEQLT-UHFFFAOYSA-J
XLogP-11.37
TPSA393.36 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds27
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001157.51
LogP ≤ 5-11.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze tetrapotassium;5-[[4-[ethyl-(3-hydroxy-2-methylpropyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-[ethyl-(3-hydroxy-2-methylpropyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfinatooxyphenyl]ethenyl]benzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tetrapotassium;5-[[4-[ethyl-(3-hydroxy-2-methylpropyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-[ethyl-(3-hydroxy-2-methylpropyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfinatooxyphenyl]ethenyl]benzenesulfonate?
The IUPAC name of tetrapotassium;5-[[4-[ethyl-(3-hydroxy-2-methylpropyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-[ethyl-(3-hydroxy-2-methylpropyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfinatooxyphenyl]ethenyl]benzenesulfonate (CID 59086948) is tetrapotassium;5-[[4-[ethyl-(3-hydroxy-2-methylpropyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-[ethyl-(3-hydroxy-2-methylpropyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfinatooxyphenyl]ethenyl]benzenesulfonate.
What is the SMILES notation for tetrapotassium;5-[[4-[ethyl-(3-hydroxy-2-methylpropyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-[ethyl-(3-hydroxy-2-methylpropyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfinatooxyphenyl]ethenyl]benzenesulfonate?
The canonical SMILES for tetrapotassium;5-[[4-[ethyl-(3-hydroxy-2-methylpropyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-[ethyl-(3-hydroxy-2-methylpropyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfinatooxyphenyl]ethenyl]benzenesulfonate is CCN(CC(C)CO)c1nc(NCCS(=O)(=O)[O-])nc(Nc2ccc(C=Cc3ccc(Nc4nc(NCCS(=O)(=O)[O-])nc(N(CC)CC(C)CO)n4)cc3S(=O)(=O)[O-])c(OS(=O)[O-])c2)n1.[K+].[K+].[K+].[K+].
What is the InChIKey of tetrapotassium;5-[[4-[ethyl-(3-hydroxy-2-methylpropyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-[ethyl-(3-hydroxy-2-methylpropyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfinatooxyphenyl]ethenyl]benzenesulfonate?
The InChIKey is CCESAXDSQCEQLT-UHFFFAOYSA-J. The full InChI is InChI=1S/C36H52N12O14S4.4K/c1-5-47(19-23(3)21-49)35-43-31(37-13-15-64(53,54)55)41-33(45-35)39-27-11-9-25(29(17-27)62-63(51)52)7-8-26-10-12-28(18-30(26)66(59,60)61)40-34-42-32(38-14-16-65(56,57)58)44-36(46-34)48(6-2)20-24(4)22-50;;;;/h7-12,17-18,23-24,49-50H,5-6,13-16,19-22H2,1-4H3,(H,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H2,37,39,41,43,45)(H2,38,40,42,44,46);;;;/q;4*+1/p-4.
What are the key properties of tetrapotassium;5-[[4-[ethyl-(3-hydroxy-2-methylpropyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-[ethyl-(3-hydroxy-2-methylpropyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfinatooxyphenyl]ethenyl]benzenesulfonate?
tetrapotassium;5-[[4-[ethyl-(3-hydroxy-2-methylpropyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-[ethyl-(3-hydroxy-2-methylpropyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfinatooxyphenyl]ethenyl]benzenesulfonate has a molecular weight of 1157.51 g/mol, XLogP of -11.37, 27 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for tetrapotassium;5-[[4-[ethyl-(3-hydroxy-2-methylpropyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-[ethyl-(3-hydroxy-2-methylpropyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfinatooxyphenyl]ethenyl]benzenesulfonate is sourced from PubChem (CID 59086948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).