hexasodium;2-[4-[2-[4-[[4-morpholin-4-yl-6-[3-sulfonato-4-[2-[2-sulfonato-4-(5-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-5-sulfonate

C55H36N12Na6O19S6 — CID 58589969

IUPAChexasodium;2-[4-[2-[4-[[4-morpholin-4-yl-6-[3-sulfonato-4-[2-[2-sulfonato-4-(5-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-5-sulfonate
SMILESO=S(=O)([O-])c1cc(Nc2nc(Nc3ccc(C=Cc4ccc(-n5nc6cc(S(=O)(=O)[O-])c7ccccc7c6n5)cc4S(=O)(=O)[O-])c(SOO[O-])c3)nc(N3CCOCC3)n2)ccc1C=Cc1ccc(-n2nc3cc(S(=O)(=O)[O-])c4ccccc4c3n2)cc1S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C55H42N12O19S6.6Na/c68-85-86-87-45-25-35(17-13-31(45)9-10-33-15-19-37(27-47(33)89(72,73)74)66-61-43-29-49(91(78,79)80)39-5-1-3-7-41(39)51(43)63-66)56-53-58-54(60-55(59-53)65-21-23-84-24-22-65)57-36-18-14-32(46(26-36)88(69,70)71)11-12-34-16-20-38(28-48(34)90(75,76)77)67-62-44-30-50(92(81,82)83)40-6-2-4-8-42(40)52(44)64-67;;;;;;/h1-20,25-30,68H,21-24H2,(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)(H2,56,57,58,59,60);;;;;;/q;6*+1/p-6
InChIKeyIXMFRFXPJREZOF-UHFFFAOYSA-H
MW1499.30 g/mol
LogP-12.91
Rot. Bonds19

About hexasodium;2-[4-[2-[4-[[4-morpholin-4-yl-6-[3-sulfonato-4-[2-[2-sulfonato-4-(5-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-5-sulfonate

hexasodium;2-[4-[2-[4-[[4-morpholin-4-yl-6-[3-sulfonato-4-[2-[2-sulfonato-4-(5-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-5-sulfonate (PubChem CID 58589969) has the molecular formula C55H36N12Na6O19S6 and a molecular weight of 1499.30 g/mol. Its IUPAC name is hexasodium;2-[4-[2-[4-[[4-morpholin-4-yl-6-[3-sulfonato-4-[2-[2-sulfonato-4-(5-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-5-sulfonate.

Molecular Properties

Compound Namehexasodium;2-[4-[2-[4-[[4-morpholin-4-yl-6-[3-sulfonato-4-[2-[2-sulfonato-4-(5-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-5-sulfonate
PubChem CID58589969
Molecular FormulaC55H36N12Na6O19S6
Molecular Weight1499.30 g/mol
Exact Mass1497.99
IUPAC Namehexasodium;2-[4-[2-[4-[[4-morpholin-4-yl-6-[3-sulfonato-4-[2-[2-sulfonato-4-(5-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-5-sulfonate
SMILESO=S(=O)([O-])c1cc(Nc2nc(Nc3ccc(C=Cc4ccc(-n5nc6cc(S(=O)(=O)[O-])c7ccccc7c6n5)cc4S(=O)(=O)[O-])c(SOO[O-])c3)nc(N3CCOCC3)n2)ccc1C=Cc1ccc(-n2nc3cc(S(=O)(=O)[O-])c4ccccc4c3n2)cc1S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C55H42N12O19S6.6Na/c68-85-86-87-45-25-35(17-13-31(45)9-10-33-15-19-37(27-47(33)89(72,73)74)66-61-43-29-49(91(78,79)80)39-5-1-3-7-41(39)51(43)63-66)56-53-58-54(60-55(59-53)65-21-23-84-24-22-65)57-36-18-14-32(46(26-36)88(69,70)71)11-12-34-16-20-38(28-48(34)90(75,76)77)67-62-44-30-50(92(81,82)83)40-6-2-4-8-42(40)52(44)64-67;;;;;;/h1-20,25-30,68H,21-24H2,(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)(H2,56,57,58,59,60);;;;;;/q;6*+1/p-6
InChIKeyIXMFRFXPJREZOF-UHFFFAOYSA-H
XLogP-12.91
TPSA464.14 Ų
H-Bond Donors2
H-Bond Acceptors32
Rotatable Bonds19
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001499.30
LogP ≤ 5-12.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze hexasodium;2-[4-[2-[4-[[4-morpholin-4-yl-6-[3-sulfonato-4-[2-[2-sulfonato-4-(5-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-5-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of hexasodium;2-[4-[2-[4-[[4-morpholin-4-yl-6-[3-sulfonato-4-[2-[2-sulfonato-4-(5-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-5-sulfonate?
The IUPAC name of hexasodium;2-[4-[2-[4-[[4-morpholin-4-yl-6-[3-sulfonato-4-[2-[2-sulfonato-4-(5-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-5-sulfonate (CID 58589969) is hexasodium;2-[4-[2-[4-[[4-morpholin-4-yl-6-[3-sulfonato-4-[2-[2-sulfonato-4-(5-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-5-sulfonate.
What is the SMILES notation for hexasodium;2-[4-[2-[4-[[4-morpholin-4-yl-6-[3-sulfonato-4-[2-[2-sulfonato-4-(5-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-5-sulfonate?
The canonical SMILES for hexasodium;2-[4-[2-[4-[[4-morpholin-4-yl-6-[3-sulfonato-4-[2-[2-sulfonato-4-(5-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-5-sulfonate is O=S(=O)([O-])c1cc(Nc2nc(Nc3ccc(C=Cc4ccc(-n5nc6cc(S(=O)(=O)[O-])c7ccccc7c6n5)cc4S(=O)(=O)[O-])c(SOO[O-])c3)nc(N3CCOCC3)n2)ccc1C=Cc1ccc(-n2nc3cc(S(=O)(=O)[O-])c4ccccc4c3n2)cc1S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of hexasodium;2-[4-[2-[4-[[4-morpholin-4-yl-6-[3-sulfonato-4-[2-[2-sulfonato-4-(5-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-5-sulfonate?
The InChIKey is IXMFRFXPJREZOF-UHFFFAOYSA-H. The full InChI is InChI=1S/C55H42N12O19S6.6Na/c68-85-86-87-45-25-35(17-13-31(45)9-10-33-15-19-37(27-47(33)89(72,73)74)66-61-43-29-49(91(78,79)80)39-5-1-3-7-41(39)51(43)63-66)56-53-58-54(60-55(59-53)65-21-23-84-24-22-65)57-36-18-14-32(46(26-36)88(69,70)71)11-12-34-16-20-38(28-48(34)90(75,76)77)67-62-44-30-50(92(81,82)83)40-6-2-4-8-42(40)52(44)64-67;;;;;;/h1-20,25-30,68H,21-24H2,(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)(H2,56,57,58,59,60);;;;;;/q;6*+1/p-6.
What are the key properties of hexasodium;2-[4-[2-[4-[[4-morpholin-4-yl-6-[3-sulfonato-4-[2-[2-sulfonato-4-(5-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-5-sulfonate?
hexasodium;2-[4-[2-[4-[[4-morpholin-4-yl-6-[3-sulfonato-4-[2-[2-sulfonato-4-(5-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-5-sulfonate has a molecular weight of 1499.30 g/mol, XLogP of -12.91, 19 rotatable bonds, 2 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for hexasodium;2-[4-[2-[4-[[4-morpholin-4-yl-6-[3-sulfonato-4-[2-[2-sulfonato-4-(5-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-5-sulfonate is sourced from PubChem (CID 58589969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).