tetrasodium;2-[3-sulfonato-4-[(E)-2-[2-sulfonato-4-(6-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]phenyl]benzo[e]benzotriazole-6-sulfonate

C34H18N6Na4O12S4 — CID 6449785

IUPACtetrasodium;2-[3-sulfonato-4-[(E)-2-[2-sulfonato-4-(6-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]phenyl]benzo[e]benzotriazole-6-sulfonate
SMILESO=S(=O)([O-])c1cc(-n2nc3ccc4c(S(=O)(=O)[O-])cccc4c3n2)ccc1/C=C/c1ccc(-n2nc3ccc4c(S(=O)(=O)[O-])cccc4c3n2)cc1S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C34H22N6O12S4.4Na/c41-53(42,43)29-5-1-3-25-23(29)13-15-27-33(25)37-39(35-27)21-11-9-19(31(17-21)55(47,48)49)7-8-20-10-12-22(18-32(20)56(50,51)52)40-36-28-16-14-24-26(34(28)38-40)4-2-6-30(24)54(44,45)46;;;;/h1-18H,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52);;;;/q;4*+1/p-4/b8-7+;;;;
InChIKeyKMVOAPLGUURYHL-YZNHWISSSA-J
MW922.78 g/mol
LogP-8.74
Rot. Bonds8

About tetrasodium;2-[3-sulfonato-4-[(E)-2-[2-sulfonato-4-(6-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]phenyl]benzo[e]benzotriazole-6-sulfonate

tetrasodium;2-[3-sulfonato-4-[(E)-2-[2-sulfonato-4-(6-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]phenyl]benzo[e]benzotriazole-6-sulfonate (PubChem CID 6449785) has the molecular formula C34H18N6Na4O12S4 and a molecular weight of 922.78 g/mol. Its IUPAC name is tetrasodium;2-[3-sulfonato-4-[(E)-2-[2-sulfonato-4-(6-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]phenyl]benzo[e]benzotriazole-6-sulfonate.

Molecular Properties

Compound Nametetrasodium;2-[3-sulfonato-4-[(E)-2-[2-sulfonato-4-(6-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]phenyl]benzo[e]benzotriazole-6-sulfonate
PubChem CID6449785
Molecular FormulaC34H18N6Na4O12S4
Molecular Weight922.78 g/mol
Exact Mass921.95
IUPAC Nametetrasodium;2-[3-sulfonato-4-[(E)-2-[2-sulfonato-4-(6-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]phenyl]benzo[e]benzotriazole-6-sulfonate
SMILESO=S(=O)([O-])c1cc(-n2nc3ccc4c(S(=O)(=O)[O-])cccc4c3n2)ccc1/C=C/c1ccc(-n2nc3ccc4c(S(=O)(=O)[O-])cccc4c3n2)cc1S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C34H22N6O12S4.4Na/c41-53(42,43)29-5-1-3-25-23(29)13-15-27-33(25)37-39(35-27)21-11-9-19(31(17-21)55(47,48)49)7-8-20-10-12-22(18-32(20)56(50,51)52)40-36-28-16-14-24-26(34(28)38-40)4-2-6-30(24)54(44,45)46;;;;/h1-18H,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52);;;;/q;4*+1/p-4/b8-7+;;;;
InChIKeyKMVOAPLGUURYHL-YZNHWISSSA-J
XLogP-8.74
TPSA290.22 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.78
LogP ≤ 5-8.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tetrasodium;2-[3-sulfonato-4-[(E)-2-[2-sulfonato-4-(6-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]phenyl]benzo[e]benzotriazole-6-sulfonate?
The IUPAC name of tetrasodium;2-[3-sulfonato-4-[(E)-2-[2-sulfonato-4-(6-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]phenyl]benzo[e]benzotriazole-6-sulfonate (CID 6449785) is tetrasodium;2-[3-sulfonato-4-[(E)-2-[2-sulfonato-4-(6-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]phenyl]benzo[e]benzotriazole-6-sulfonate.
What is the SMILES notation for tetrasodium;2-[3-sulfonato-4-[(E)-2-[2-sulfonato-4-(6-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]phenyl]benzo[e]benzotriazole-6-sulfonate?
The canonical SMILES for tetrasodium;2-[3-sulfonato-4-[(E)-2-[2-sulfonato-4-(6-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]phenyl]benzo[e]benzotriazole-6-sulfonate is O=S(=O)([O-])c1cc(-n2nc3ccc4c(S(=O)(=O)[O-])cccc4c3n2)ccc1/C=C/c1ccc(-n2nc3ccc4c(S(=O)(=O)[O-])cccc4c3n2)cc1S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;2-[3-sulfonato-4-[(E)-2-[2-sulfonato-4-(6-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]phenyl]benzo[e]benzotriazole-6-sulfonate?
The InChIKey is KMVOAPLGUURYHL-YZNHWISSSA-J. The full InChI is InChI=1S/C34H22N6O12S4.4Na/c41-53(42,43)29-5-1-3-25-23(29)13-15-27-33(25)37-39(35-27)21-11-9-19(31(17-21)55(47,48)49)7-8-20-10-12-22(18-32(20)56(50,51)52)40-36-28-16-14-24-26(34(28)38-40)4-2-6-30(24)54(44,45)46;;;;/h1-18H,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52);;;;/q;4*+1/p-4/b8-7+;;;;.
What are the key properties of tetrasodium;2-[3-sulfonato-4-[(E)-2-[2-sulfonato-4-(6-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]phenyl]benzo[e]benzotriazole-6-sulfonate?
tetrasodium;2-[3-sulfonato-4-[(E)-2-[2-sulfonato-4-(6-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]phenyl]benzo[e]benzotriazole-6-sulfonate has a molecular weight of 922.78 g/mol, XLogP of -8.74, 8 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;2-[3-sulfonato-4-[(E)-2-[2-sulfonato-4-(6-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]phenyl]benzo[e]benzotriazole-6-sulfonate is sourced from PubChem (CID 6449785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).