octasodium;4-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-oxidoperoxysulfanyl-6-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate;[[5-hydroxy-7-oxidoperoxysulfanyloxy-1,6-bis[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]naphthalen-2-yl]amino]methanesulfonate

C54H41ClN12Na8O36S11 — CID 158091268

IUPACoctasodium;4-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-oxidoperoxysulfanyl-6-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate;[[5-hydroxy-7-oxidoperoxysulfanyloxy-1,6-bis[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]naphthalen-2-yl]amino]methanesulfonate
SMILESO=S(=O)([O-])CNc1ccc2c(O)c(/N=N/c3ccc(S(=O)(=O)CCOSOO[O-])cc3)c(OSOO[O-])cc2c1/N=N/c1ccc(S(=O)(=O)CCOSOO[O-])cc1.O=S(=O)([O-])c1cccc(Nc2nc(Cl)nc(Nc3cc(S(=O)(=O)[O-])cc4cc(SOO[O-])c(/N=N/c5ccc(S(=O)(=O)CCOSOO[O-])cc5)c(O)c34)n2)c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C27H22ClN7O16S5.C27H27N5O20S6.8Na/c28-25-31-26(29-16-2-1-3-18(12-16)55(41,42)43)33-27(32-25)30-20-13-19(56(44,45)46)10-14-11-21(52-50-48-37)23(24(36)22(14)20)35-34-15-4-6-17(7-5-15)54(39,40)9-8-47-53-51-49-38;33-27-21-9-10-23(28-16-58(41,42)43)25(31-29-17-1-5-19(6-2-17)56(37,38)13-11-44-53-50-47-34)22(21)15-24(46-55-52-49-36)26(27)32-30-18-3-7-20(8-4-18)57(39,40)14-12-45-54-51-48-35;;;;;;;;/h1-7,10-13,36-38H,8-9H2,(H,41,42,43)(H,44,45,46)(H2,29,30,31,32,33);1-10,15,28,33-36H,11-14,16H2,(H,41,42,43);;;;;;;;/q;;8*+1/p-8/b35-34+;31-29+,32-30+;;;;;;;;
InChIKeyFODBCKPCLBHZJT-HTGSOBTBSA-F
MW2006.08 g/mol
LogP-18.46
Rot. Bonds43

About octasodium;4-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-oxidoperoxysulfanyl-6-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate;[[5-hydroxy-7-oxidoperoxysulfanyloxy-1,6-bis[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]naphthalen-2-yl]amino]methanesulfonate

octasodium;4-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-oxidoperoxysulfanyl-6-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate;[[5-hydroxy-7-oxidoperoxysulfanyloxy-1,6-bis[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]naphthalen-2-yl]amino]methanesulfonate (PubChem CID 158091268) has the molecular formula C54H41ClN12Na8O36S11 and a molecular weight of 2006.08 g/mol. Its IUPAC name is octasodium;4-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-oxidoperoxysulfanyl-6-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate;[[5-hydroxy-7-oxidoperoxysulfanyloxy-1,6-bis[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]naphthalen-2-yl]amino]methanesulfonate.

Molecular Properties

Compound Nameoctasodium;4-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-oxidoperoxysulfanyl-6-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate;[[5-hydroxy-7-oxidoperoxysulfanyloxy-1,6-bis[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]naphthalen-2-yl]amino]methanesulfonate
PubChem CID158091268
Molecular FormulaC54H41ClN12Na8O36S11
Molecular Weight2006.08 g/mol
Exact Mass2003.75
IUPAC Nameoctasodium;4-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-oxidoperoxysulfanyl-6-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate;[[5-hydroxy-7-oxidoperoxysulfanyloxy-1,6-bis[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]naphthalen-2-yl]amino]methanesulfonate
SMILESO=S(=O)([O-])CNc1ccc2c(O)c(/N=N/c3ccc(S(=O)(=O)CCOSOO[O-])cc3)c(OSOO[O-])cc2c1/N=N/c1ccc(S(=O)(=O)CCOSOO[O-])cc1.O=S(=O)([O-])c1cccc(Nc2nc(Cl)nc(Nc3cc(S(=O)(=O)[O-])cc4cc(SOO[O-])c(/N=N/c5ccc(S(=O)(=O)CCOSOO[O-])cc5)c(O)c34)n2)c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C27H22ClN7O16S5.C27H27N5O20S6.8Na/c28-25-31-26(29-16-2-1-3-18(12-16)55(41,42)43)33-27(32-25)30-20-13-19(56(44,45)46)10-14-11-21(52-50-48-37)23(24(36)22(14)20)35-34-15-4-6-17(7-5-15)54(39,40)9-8-47-53-51-49-38;33-27-21-9-10-23(28-16-58(41,42)43)25(31-29-17-1-5-19(6-2-17)56(37,38)13-11-44-53-50-47-34)22(21)15-24(46-55-52-49-36)26(27)32-30-18-3-7-20(8-4-18)57(39,40)14-12-45-54-51-48-35;;;;;;;;/h1-7,10-13,36-38H,8-9H2,(H,41,42,43)(H,44,45,46)(H2,29,30,31,32,33);1-10,15,28,33-36H,11-14,16H2,(H,41,42,43);;;;;;;;/q;;8*+1/p-8/b35-34+;31-29+,32-30+;;;;;;;;
InChIKeyFODBCKPCLBHZJT-HTGSOBTBSA-F
XLogP-18.46
TPSA707.92 Ų
H-Bond Donors5
H-Bond Acceptors53
Rotatable Bonds43
Heavy Atoms122
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002006.08
LogP ≤ 5-18.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1053

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze octasodium;4-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-oxidoperoxysulfanyl-6-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate;[[5-hydroxy-7-oxidoperoxysulfanyloxy-1,6-bis[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]naphthalen-2-yl]amino]methanesulfonate with MolForge

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Related Compounds

disodium;4-[[7-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-1-hydroxy-3-oxidoperoxysulfanylnaphthalen-2-yl]diazenyl]-N-[3-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]benzamide;methane
CID 160714780
tetrasodium;4-[[4-chloro-6-[(5-sulfonatonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-oxidoperoxysulfanyl-6-[(2-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate
CID 135980098
undecasodium;4-amino-5-hydroxy-6-[[2-methoxy-5-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]-7-oxidoperoxysulfanyl-3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate;2,4-diamino-3-[[2-methoxy-5-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate;[[5-hydroxy-6-[[2-methoxy-5-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]-7-oxidoperoxysulfanyl-1-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]naphthalen-2-yl]amino]methanesulfonate
CID 159456380
disodium;6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[(4-ethylsulfonylphenyl)diazenyl]-3-oxidoperoxysulfanylnaphthalen-1-ol;hydrogen sulfate
CID 135992758
tetrasodium;5-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 139594795
dilithium;disodium;4-(4-ethoxyanilino)-6-[[8-hydroxy-6-oxidoperoxysulfanyl-7-[(4-oxidoperoxysulfanylphenyl)diazenyl]-3-sulfonatonaphthalen-1-yl]amino]-1,3,5-triazine-2-carboxylate
CID 135968665
2-[[8-[[4-chloro-6-[5-(2-hydroxyethylamino)-4-sulfo-2-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid
CID 135612259
trisodium;2-[[5-[[3-[(2,6-difluoropyrimidin-4-yl)amino]phenyl]diazenyl]-1-hydroxy-3-oxidoperoxysulfanyl-6-(sulfonatomethylamino)naphthalen-2-yl]diazenyl]benzenesulfonate
CID 135961692
disodium;2-amino-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate
CID 59836755
5-[[4-chloro-6-[2-[[4-chloro-6-[[8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)-7-[[1-(trioxidanylsulfanyl)-6-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]naphthalen-2-yl]diazenyl]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]propylamino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 89318533
3-[(4-anilino-3-sulfophenyl)diazenyl]-5-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 135730735
hexalithium;2-[[8-[[4-amino-6-[4-[[4-amino-6-[[7-[(2-carboxylatophenyl)diazenyl]-8-hydroxy-6-oxidoperoxysulfanyl-3-sulfonatonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-oxidoperoxysulfanyl-6-sulfonatonaphthalen-2-yl]diazenyl]benzoate
CID 20681738

Frequently Asked Questions

What is the IUPAC name of octasodium;4-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-oxidoperoxysulfanyl-6-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate;[[5-hydroxy-7-oxidoperoxysulfanyloxy-1,6-bis[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]naphthalen-2-yl]amino]methanesulfonate?
The IUPAC name of octasodium;4-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-oxidoperoxysulfanyl-6-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate;[[5-hydroxy-7-oxidoperoxysulfanyloxy-1,6-bis[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]naphthalen-2-yl]amino]methanesulfonate (CID 158091268) is octasodium;4-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-oxidoperoxysulfanyl-6-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate;[[5-hydroxy-7-oxidoperoxysulfanyloxy-1,6-bis[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]naphthalen-2-yl]amino]methanesulfonate.
What is the SMILES notation for octasodium;4-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-oxidoperoxysulfanyl-6-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate;[[5-hydroxy-7-oxidoperoxysulfanyloxy-1,6-bis[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]naphthalen-2-yl]amino]methanesulfonate?
The canonical SMILES for octasodium;4-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-oxidoperoxysulfanyl-6-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate;[[5-hydroxy-7-oxidoperoxysulfanyloxy-1,6-bis[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]naphthalen-2-yl]amino]methanesulfonate is O=S(=O)([O-])CNc1ccc2c(O)c(/N=N/c3ccc(S(=O)(=O)CCOSOO[O-])cc3)c(OSOO[O-])cc2c1/N=N/c1ccc(S(=O)(=O)CCOSOO[O-])cc1.O=S(=O)([O-])c1cccc(Nc2nc(Cl)nc(Nc3cc(S(=O)(=O)[O-])cc4cc(SOO[O-])c(/N=N/c5ccc(S(=O)(=O)CCOSOO[O-])cc5)c(O)c34)n2)c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of octasodium;4-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-oxidoperoxysulfanyl-6-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate;[[5-hydroxy-7-oxidoperoxysulfanyloxy-1,6-bis[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]naphthalen-2-yl]amino]methanesulfonate?
The InChIKey is FODBCKPCLBHZJT-HTGSOBTBSA-F. The full InChI is InChI=1S/C27H22ClN7O16S5.C27H27N5O20S6.8Na/c28-25-31-26(29-16-2-1-3-18(12-16)55(41,42)43)33-27(32-25)30-20-13-19(56(44,45)46)10-14-11-21(52-50-48-37)23(24(36)22(14)20)35-34-15-4-6-17(7-5-15)54(39,40)9-8-47-53-51-49-38;33-27-21-9-10-23(28-16-58(41,42)43)25(31-29-17-1-5-19(6-2-17)56(37,38)13-11-44-53-50-47-34)22(21)15-24(46-55-52-49-36)26(27)32-30-18-3-7-20(8-4-18)57(39,40)14-12-45-54-51-48-35;;;;;;;;/h1-7,10-13,36-38H,8-9H2,(H,41,42,43)(H,44,45,46)(H2,29,30,31,32,33);1-10,15,28,33-36H,11-14,16H2,(H,41,42,43);;;;;;;;/q;;8*+1/p-8/b35-34+;31-29+,32-30+;;;;;;;;.
What are the key properties of octasodium;4-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-oxidoperoxysulfanyl-6-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate;[[5-hydroxy-7-oxidoperoxysulfanyloxy-1,6-bis[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]naphthalen-2-yl]amino]methanesulfonate?
octasodium;4-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-oxidoperoxysulfanyl-6-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate;[[5-hydroxy-7-oxidoperoxysulfanyloxy-1,6-bis[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]naphthalen-2-yl]amino]methanesulfonate has a molecular weight of 2006.08 g/mol, XLogP of -18.46, 43 rotatable bonds, 5 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for octasodium;4-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-oxidoperoxysulfanyl-6-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate;[[5-hydroxy-7-oxidoperoxysulfanyloxy-1,6-bis[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]naphthalen-2-yl]amino]methanesulfonate is sourced from PubChem (CID 158091268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).