hexasodium;5-[[4-morpholin-4-yl-6-[3-oxidoperoxysulfanyl-4-[2-[4-(5-sulfinatobenzo[e]benzotriazol-2-yl)-2-sulfonatophenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-(5-sulfinatobenzo[e]benzotriazol-2-yl)-2-sulfonatophenyl]ethenyl]benzenesulfonate

C55H36N12Na6O17S6 — CID 58743529

IUPAChexasodium;5-[[4-morpholin-4-yl-6-[3-oxidoperoxysulfanyl-4-[2-[4-(5-sulfinatobenzo[e]benzotriazol-2-yl)-2-sulfonatophenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-(5-sulfinatobenzo[e]benzotriazol-2-yl)-2-sulfonatophenyl]ethenyl]benzenesulfonate
SMILESO=S([O-])c1cc2nn(-c3ccc(C=Cc4ccc(Nc5nc(Nc6ccc(C=Cc7ccc(-n8nc9cc(S(=O)[O-])c%10ccccc%10c9n8)cc7S(=O)(=O)[O-])c(S(=O)(=O)[O-])c6)nc(N6CCOCC6)n5)cc4SOO[O-])c(S(=O)(=O)[O-])c3)nc2c2ccccc12.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C55H42N12O17S6.6Na/c68-83-84-85-45-25-35(17-13-31(45)9-10-33-15-19-37(27-49(33)89(76,77)78)66-61-43-29-46(86(69)70)39-5-1-3-7-41(39)51(43)63-66)56-53-58-54(60-55(59-53)65-21-23-82-24-22-65)57-36-18-14-32(48(26-36)88(73,74)75)11-12-34-16-20-38(28-50(34)90(79,80)81)67-62-44-30-47(87(71)72)40-6-2-4-8-42(40)52(44)64-67;;;;;;/h1-20,25-30,68H,21-24H2,(H,69,70)(H,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)(H2,56,57,58,59,60);;;;;;/q;6*+1/p-6
InChIKeyRYKQMRJSOPIVEP-UHFFFAOYSA-H
MW1467.30 g/mol
LogP-12.25
Rot. Bonds19

About hexasodium;5-[[4-morpholin-4-yl-6-[3-oxidoperoxysulfanyl-4-[2-[4-(5-sulfinatobenzo[e]benzotriazol-2-yl)-2-sulfonatophenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-(5-sulfinatobenzo[e]benzotriazol-2-yl)-2-sulfonatophenyl]ethenyl]benzenesulfonate

hexasodium;5-[[4-morpholin-4-yl-6-[3-oxidoperoxysulfanyl-4-[2-[4-(5-sulfinatobenzo[e]benzotriazol-2-yl)-2-sulfonatophenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-(5-sulfinatobenzo[e]benzotriazol-2-yl)-2-sulfonatophenyl]ethenyl]benzenesulfonate (PubChem CID 58743529) has the molecular formula C55H36N12Na6O17S6 and a molecular weight of 1467.30 g/mol. Its IUPAC name is hexasodium;5-[[4-morpholin-4-yl-6-[3-oxidoperoxysulfanyl-4-[2-[4-(5-sulfinatobenzo[e]benzotriazol-2-yl)-2-sulfonatophenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-(5-sulfinatobenzo[e]benzotriazol-2-yl)-2-sulfonatophenyl]ethenyl]benzenesulfonate.

Molecular Properties

Compound Namehexasodium;5-[[4-morpholin-4-yl-6-[3-oxidoperoxysulfanyl-4-[2-[4-(5-sulfinatobenzo[e]benzotriazol-2-yl)-2-sulfonatophenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-(5-sulfinatobenzo[e]benzotriazol-2-yl)-2-sulfonatophenyl]ethenyl]benzenesulfonate
PubChem CID58743529
Molecular FormulaC55H36N12Na6O17S6
Molecular Weight1467.30 g/mol
Exact Mass1466.00
IUPAC Namehexasodium;5-[[4-morpholin-4-yl-6-[3-oxidoperoxysulfanyl-4-[2-[4-(5-sulfinatobenzo[e]benzotriazol-2-yl)-2-sulfonatophenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-(5-sulfinatobenzo[e]benzotriazol-2-yl)-2-sulfonatophenyl]ethenyl]benzenesulfonate
SMILESO=S([O-])c1cc2nn(-c3ccc(C=Cc4ccc(Nc5nc(Nc6ccc(C=Cc7ccc(-n8nc9cc(S(=O)[O-])c%10ccccc%10c9n8)cc7S(=O)(=O)[O-])c(S(=O)(=O)[O-])c6)nc(N6CCOCC6)n5)cc4SOO[O-])c(S(=O)(=O)[O-])c3)nc2c2ccccc12.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C55H42N12O17S6.6Na/c68-83-84-85-45-25-35(17-13-31(45)9-10-33-15-19-37(27-49(33)89(76,77)78)66-61-43-29-46(86(69)70)39-5-1-3-7-41(39)51(43)63-66)56-53-58-54(60-55(59-53)65-21-23-82-24-22-65)57-36-18-14-32(48(26-36)88(73,74)75)11-12-34-16-20-38(28-50(34)90(79,80)81)67-62-44-30-47(87(71)72)40-6-2-4-8-42(40)52(44)64-67;;;;;;/h1-20,25-30,68H,21-24H2,(H,69,70)(H,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)(H2,56,57,58,59,60);;;;;;/q;6*+1/p-6
InChIKeyRYKQMRJSOPIVEP-UHFFFAOYSA-H
XLogP-12.25
TPSA430.00 Ų
H-Bond Donors2
H-Bond Acceptors30
Rotatable Bonds19
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001467.30
LogP ≤ 5-12.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1030

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

Analyze hexasodium;5-[[4-morpholin-4-yl-6-[3-oxidoperoxysulfanyl-4-[2-[4-(5-sulfinatobenzo[e]benzotriazol-2-yl)-2-sulfonatophenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-(5-sulfinatobenzo[e]benzotriazol-2-yl)-2-sulfonatophenyl]ethenyl]benzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of hexasodium;5-[[4-morpholin-4-yl-6-[3-oxidoperoxysulfanyl-4-[2-[4-(5-sulfinatobenzo[e]benzotriazol-2-yl)-2-sulfonatophenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-(5-sulfinatobenzo[e]benzotriazol-2-yl)-2-sulfonatophenyl]ethenyl]benzenesulfonate?
The IUPAC name of hexasodium;5-[[4-morpholin-4-yl-6-[3-oxidoperoxysulfanyl-4-[2-[4-(5-sulfinatobenzo[e]benzotriazol-2-yl)-2-sulfonatophenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-(5-sulfinatobenzo[e]benzotriazol-2-yl)-2-sulfonatophenyl]ethenyl]benzenesulfonate (CID 58743529) is hexasodium;5-[[4-morpholin-4-yl-6-[3-oxidoperoxysulfanyl-4-[2-[4-(5-sulfinatobenzo[e]benzotriazol-2-yl)-2-sulfonatophenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-(5-sulfinatobenzo[e]benzotriazol-2-yl)-2-sulfonatophenyl]ethenyl]benzenesulfonate.
What is the SMILES notation for hexasodium;5-[[4-morpholin-4-yl-6-[3-oxidoperoxysulfanyl-4-[2-[4-(5-sulfinatobenzo[e]benzotriazol-2-yl)-2-sulfonatophenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-(5-sulfinatobenzo[e]benzotriazol-2-yl)-2-sulfonatophenyl]ethenyl]benzenesulfonate?
The canonical SMILES for hexasodium;5-[[4-morpholin-4-yl-6-[3-oxidoperoxysulfanyl-4-[2-[4-(5-sulfinatobenzo[e]benzotriazol-2-yl)-2-sulfonatophenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-(5-sulfinatobenzo[e]benzotriazol-2-yl)-2-sulfonatophenyl]ethenyl]benzenesulfonate is O=S([O-])c1cc2nn(-c3ccc(C=Cc4ccc(Nc5nc(Nc6ccc(C=Cc7ccc(-n8nc9cc(S(=O)[O-])c%10ccccc%10c9n8)cc7S(=O)(=O)[O-])c(S(=O)(=O)[O-])c6)nc(N6CCOCC6)n5)cc4SOO[O-])c(S(=O)(=O)[O-])c3)nc2c2ccccc12.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of hexasodium;5-[[4-morpholin-4-yl-6-[3-oxidoperoxysulfanyl-4-[2-[4-(5-sulfinatobenzo[e]benzotriazol-2-yl)-2-sulfonatophenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-(5-sulfinatobenzo[e]benzotriazol-2-yl)-2-sulfonatophenyl]ethenyl]benzenesulfonate?
The InChIKey is RYKQMRJSOPIVEP-UHFFFAOYSA-H. The full InChI is InChI=1S/C55H42N12O17S6.6Na/c68-83-84-85-45-25-35(17-13-31(45)9-10-33-15-19-37(27-49(33)89(76,77)78)66-61-43-29-46(86(69)70)39-5-1-3-7-41(39)51(43)63-66)56-53-58-54(60-55(59-53)65-21-23-82-24-22-65)57-36-18-14-32(48(26-36)88(73,74)75)11-12-34-16-20-38(28-50(34)90(79,80)81)67-62-44-30-47(87(71)72)40-6-2-4-8-42(40)52(44)64-67;;;;;;/h1-20,25-30,68H,21-24H2,(H,69,70)(H,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)(H2,56,57,58,59,60);;;;;;/q;6*+1/p-6.
What are the key properties of hexasodium;5-[[4-morpholin-4-yl-6-[3-oxidoperoxysulfanyl-4-[2-[4-(5-sulfinatobenzo[e]benzotriazol-2-yl)-2-sulfonatophenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-(5-sulfinatobenzo[e]benzotriazol-2-yl)-2-sulfonatophenyl]ethenyl]benzenesulfonate?
hexasodium;5-[[4-morpholin-4-yl-6-[3-oxidoperoxysulfanyl-4-[2-[4-(5-sulfinatobenzo[e]benzotriazol-2-yl)-2-sulfonatophenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-(5-sulfinatobenzo[e]benzotriazol-2-yl)-2-sulfonatophenyl]ethenyl]benzenesulfonate has a molecular weight of 1467.30 g/mol, XLogP of -12.25, 19 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for hexasodium;5-[[4-morpholin-4-yl-6-[3-oxidoperoxysulfanyl-4-[2-[4-(5-sulfinatobenzo[e]benzotriazol-2-yl)-2-sulfonatophenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-(5-sulfinatobenzo[e]benzotriazol-2-yl)-2-sulfonatophenyl]ethenyl]benzenesulfonate is sourced from PubChem (CID 58743529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).