tetrasodium;5-[[4-[2-hydroxyethyl(2,3,4,5,6-pentahydroxyhexyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-hydroxyethyl(2,3,4,5,6-pentahydroxyhexyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate

C40H56N12Na4O24S4 — CID 24941778

IUPACtetrasodium;5-[[4-[2-hydroxyethyl(2,3,4,5,6-pentahydroxyhexyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-hydroxyethyl(2,3,4,5,6-pentahydroxyhexyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
SMILESO=S(=O)([O-])CCNc1nc(Nc2ccc(/C=C/c3ccc(Nc4nc(NCCS(=O)(=O)[O-])nc(N(CCO)CC(O)C(O)C(O)C(O)CO)n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)nc(N(CCO)CC(O)C(O)C(O)C(O)CO)n1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C40H60N12O24S4.4Na/c53-11-9-51(17-25(57)31(61)33(63)27(59)19-55)39-47-35(41-7-13-77(65,66)67)45-37(49-39)43-23-5-3-21(29(15-23)79(71,72)73)1-2-22-4-6-24(16-30(22)80(74,75)76)44-38-46-36(42-8-14-78(68,69)70)48-40(50-38)52(10-12-54)18-26(58)32(62)34(64)28(60)20-56;;;;/h1-6,15-16,25-28,31-34,53-64H,7-14,17-20H2,(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H2,41,43,45,47,49)(H2,42,44,46,48,50);;;;/q;4*+1/p-4/b2-1+;;;;
InChIKeyORCSPTPHPOLSRD-MBCFVHIPSA-J
MW1309.18 g/mol
LogP-20.08
Rot. Bonds34

About tetrasodium;5-[[4-[2-hydroxyethyl(2,3,4,5,6-pentahydroxyhexyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-hydroxyethyl(2,3,4,5,6-pentahydroxyhexyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate

tetrasodium;5-[[4-[2-hydroxyethyl(2,3,4,5,6-pentahydroxyhexyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-hydroxyethyl(2,3,4,5,6-pentahydroxyhexyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate (PubChem CID 24941778) has the molecular formula C40H56N12Na4O24S4 and a molecular weight of 1309.18 g/mol. Its IUPAC name is tetrasodium;5-[[4-[2-hydroxyethyl(2,3,4,5,6-pentahydroxyhexyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-hydroxyethyl(2,3,4,5,6-pentahydroxyhexyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate.

Molecular Properties

Compound Nametetrasodium;5-[[4-[2-hydroxyethyl(2,3,4,5,6-pentahydroxyhexyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-hydroxyethyl(2,3,4,5,6-pentahydroxyhexyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
PubChem CID24941778
Molecular FormulaC40H56N12Na4O24S4
Molecular Weight1309.18 g/mol
Exact Mass1308.20
IUPAC Nametetrasodium;5-[[4-[2-hydroxyethyl(2,3,4,5,6-pentahydroxyhexyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-hydroxyethyl(2,3,4,5,6-pentahydroxyhexyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
SMILESO=S(=O)([O-])CCNc1nc(Nc2ccc(/C=C/c3ccc(Nc4nc(NCCS(=O)(=O)[O-])nc(N(CCO)CC(O)C(O)C(O)C(O)CO)n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)nc(N(CCO)CC(O)C(O)C(O)C(O)CO)n1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C40H60N12O24S4.4Na/c53-11-9-51(17-25(57)31(61)33(63)27(59)19-55)39-47-35(41-7-13-77(65,66)67)45-37(49-39)43-23-5-3-21(29(15-23)79(71,72)73)1-2-22-4-6-24(16-30(22)80(74,75)76)44-38-46-36(42-8-14-78(68,69)70)48-40(50-38)52(10-12-54)18-26(58)32(62)34(64)28(60)20-56;;;;/h1-6,15-16,25-28,31-34,53-64H,7-14,17-20H2,(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H2,41,43,45,47,49)(H2,42,44,46,48,50);;;;/q;4*+1/p-4/b2-1+;;;;
InChIKeyORCSPTPHPOLSRD-MBCFVHIPSA-J
XLogP-20.08
TPSA603.50 Ų
H-Bond Donors16
H-Bond Acceptors36
Rotatable Bonds34
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001309.18
LogP ≤ 5-20.08
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

Analyze tetrasodium;5-[[4-[2-hydroxyethyl(2,3,4,5,6-pentahydroxyhexyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-hydroxyethyl(2,3,4,5,6-pentahydroxyhexyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tetrasodium;5-[[4-[2-hydroxyethyl(2,3,4,5,6-pentahydroxyhexyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-hydroxyethyl(2,3,4,5,6-pentahydroxyhexyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate?
The IUPAC name of tetrasodium;5-[[4-[2-hydroxyethyl(2,3,4,5,6-pentahydroxyhexyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-hydroxyethyl(2,3,4,5,6-pentahydroxyhexyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate (CID 24941778) is tetrasodium;5-[[4-[2-hydroxyethyl(2,3,4,5,6-pentahydroxyhexyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-hydroxyethyl(2,3,4,5,6-pentahydroxyhexyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate.
What is the SMILES notation for tetrasodium;5-[[4-[2-hydroxyethyl(2,3,4,5,6-pentahydroxyhexyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-hydroxyethyl(2,3,4,5,6-pentahydroxyhexyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate?
The canonical SMILES for tetrasodium;5-[[4-[2-hydroxyethyl(2,3,4,5,6-pentahydroxyhexyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-hydroxyethyl(2,3,4,5,6-pentahydroxyhexyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate is O=S(=O)([O-])CCNc1nc(Nc2ccc(/C=C/c3ccc(Nc4nc(NCCS(=O)(=O)[O-])nc(N(CCO)CC(O)C(O)C(O)C(O)CO)n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)nc(N(CCO)CC(O)C(O)C(O)C(O)CO)n1.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;5-[[4-[2-hydroxyethyl(2,3,4,5,6-pentahydroxyhexyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-hydroxyethyl(2,3,4,5,6-pentahydroxyhexyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate?
The InChIKey is ORCSPTPHPOLSRD-MBCFVHIPSA-J. The full InChI is InChI=1S/C40H60N12O24S4.4Na/c53-11-9-51(17-25(57)31(61)33(63)27(59)19-55)39-47-35(41-7-13-77(65,66)67)45-37(49-39)43-23-5-3-21(29(15-23)79(71,72)73)1-2-22-4-6-24(16-30(22)80(74,75)76)44-38-46-36(42-8-14-78(68,69)70)48-40(50-38)52(10-12-54)18-26(58)32(62)34(64)28(60)20-56;;;;/h1-6,15-16,25-28,31-34,53-64H,7-14,17-20H2,(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H2,41,43,45,47,49)(H2,42,44,46,48,50);;;;/q;4*+1/p-4/b2-1+;;;;.
What are the key properties of tetrasodium;5-[[4-[2-hydroxyethyl(2,3,4,5,6-pentahydroxyhexyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-hydroxyethyl(2,3,4,5,6-pentahydroxyhexyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate?
tetrasodium;5-[[4-[2-hydroxyethyl(2,3,4,5,6-pentahydroxyhexyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-hydroxyethyl(2,3,4,5,6-pentahydroxyhexyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate has a molecular weight of 1309.18 g/mol, XLogP of -20.08, 34 rotatable bonds, 16 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;5-[[4-[2-hydroxyethyl(2,3,4,5,6-pentahydroxyhexyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-hydroxyethyl(2,3,4,5,6-pentahydroxyhexyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate is sourced from PubChem (CID 24941778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).