trisodium;2-[2-[4-[[4-(methylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]-5-(5-sulfinatobenzo[e]benzotriazol-2-yl)benzenesulfonate

C32H26N9Na3O9S3 — CID 58759144

IUPACtrisodium;2-[2-[4-[[4-(methylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]-5-(5-sulfinatobenzo[e]benzotriazol-2-yl)benzenesulfonate
SMILESCNc1nc(Nc2ccc(C=Cc3ccc(-n4nc5cc(S(=O)[O-])c6ccccc6c5n4)cc3S(=O)(=O)[O-])c(SOO[O-])c2)nc(N2CCOCC2)n1.[Na+].[Na+].[Na+]
InChIInChI=1S/C32H29N9O9S3.3Na/c1-33-30-35-31(37-32(36-30)40-12-14-48-15-13-40)34-21-10-8-19(26(16-21)51-50-49-42)6-7-20-9-11-22(17-28(20)53(45,46)47)41-38-25-18-27(52(43)44)23-4-2-3-5-24(23)29(25)39-41;;;/h2-11,16-18,42H,12-15H2,1H3,(H,43,44)(H,45,46,47)(H2,33,34,35,36,37);;;/q;3*+1/p-3
InChIKeyRSWUHHSKKDKZLF-UHFFFAOYSA-K
MW845.78 g/mol
LogP-6.06
Rot. Bonds12

About trisodium;2-[2-[4-[[4-(methylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]-5-(5-sulfinatobenzo[e]benzotriazol-2-yl)benzenesulfonate

trisodium;2-[2-[4-[[4-(methylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]-5-(5-sulfinatobenzo[e]benzotriazol-2-yl)benzenesulfonate (PubChem CID 58759144) has the molecular formula C32H26N9Na3O9S3 and a molecular weight of 845.78 g/mol. Its IUPAC name is trisodium;2-[2-[4-[[4-(methylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]-5-(5-sulfinatobenzo[e]benzotriazol-2-yl)benzenesulfonate.

Molecular Properties

Compound Nametrisodium;2-[2-[4-[[4-(methylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]-5-(5-sulfinatobenzo[e]benzotriazol-2-yl)benzenesulfonate
PubChem CID58759144
Molecular FormulaC32H26N9Na3O9S3
Molecular Weight845.78 g/mol
Exact Mass845.07
IUPAC Nametrisodium;2-[2-[4-[[4-(methylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]-5-(5-sulfinatobenzo[e]benzotriazol-2-yl)benzenesulfonate
SMILESCNc1nc(Nc2ccc(C=Cc3ccc(-n4nc5cc(S(=O)[O-])c6ccccc6c5n4)cc3S(=O)(=O)[O-])c(SOO[O-])c2)nc(N2CCOCC2)n1.[Na+].[Na+].[Na+]
InChIInChI=1S/C32H29N9O9S3.3Na/c1-33-30-35-31(37-32(36-30)40-12-14-48-15-13-40)34-21-10-8-19(26(16-21)51-50-49-42)6-7-20-9-11-22(17-28(20)53(45,46)47)41-38-25-18-27(52(43)44)23-4-2-3-5-24(23)29(25)39-41;;;/h2-11,16-18,42H,12-15H2,1H3,(H,43,44)(H,45,46,47)(H2,33,34,35,36,37);;;/q;3*+1/p-3
InChIKeyRSWUHHSKKDKZLF-UHFFFAOYSA-K
XLogP-6.06
TPSA244.76 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.78
LogP ≤ 5-6.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

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'}

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Frequently Asked Questions

What is the IUPAC name of trisodium;2-[2-[4-[[4-(methylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]-5-(5-sulfinatobenzo[e]benzotriazol-2-yl)benzenesulfonate?
The IUPAC name of trisodium;2-[2-[4-[[4-(methylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]-5-(5-sulfinatobenzo[e]benzotriazol-2-yl)benzenesulfonate (CID 58759144) is trisodium;2-[2-[4-[[4-(methylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]-5-(5-sulfinatobenzo[e]benzotriazol-2-yl)benzenesulfonate.
What is the SMILES notation for trisodium;2-[2-[4-[[4-(methylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]-5-(5-sulfinatobenzo[e]benzotriazol-2-yl)benzenesulfonate?
The canonical SMILES for trisodium;2-[2-[4-[[4-(methylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]-5-(5-sulfinatobenzo[e]benzotriazol-2-yl)benzenesulfonate is CNc1nc(Nc2ccc(C=Cc3ccc(-n4nc5cc(S(=O)[O-])c6ccccc6c5n4)cc3S(=O)(=O)[O-])c(SOO[O-])c2)nc(N2CCOCC2)n1.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;2-[2-[4-[[4-(methylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]-5-(5-sulfinatobenzo[e]benzotriazol-2-yl)benzenesulfonate?
The InChIKey is RSWUHHSKKDKZLF-UHFFFAOYSA-K. The full InChI is InChI=1S/C32H29N9O9S3.3Na/c1-33-30-35-31(37-32(36-30)40-12-14-48-15-13-40)34-21-10-8-19(26(16-21)51-50-49-42)6-7-20-9-11-22(17-28(20)53(45,46)47)41-38-25-18-27(52(43)44)23-4-2-3-5-24(23)29(25)39-41;;;/h2-11,16-18,42H,12-15H2,1H3,(H,43,44)(H,45,46,47)(H2,33,34,35,36,37);;;/q;3*+1/p-3.
What are the key properties of trisodium;2-[2-[4-[[4-(methylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]-5-(5-sulfinatobenzo[e]benzotriazol-2-yl)benzenesulfonate?
trisodium;2-[2-[4-[[4-(methylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]-5-(5-sulfinatobenzo[e]benzotriazol-2-yl)benzenesulfonate has a molecular weight of 845.78 g/mol, XLogP of -6.06, 12 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;2-[2-[4-[[4-(methylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]-5-(5-sulfinatobenzo[e]benzotriazol-2-yl)benzenesulfonate is sourced from PubChem (CID 58759144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).