pentasodium;2-[[2,4-diamino-5-methyl-6-oxidoperoxysulfanyl-3-[[2-sulfonato-4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-oxidoperoxysulfanyloxyethylsulfonyl)benzenesulfonate

C23H21N6Na5O21S7 — CID 59858481

IUPACpentasodium;2-[[2,4-diamino-5-methyl-6-oxidoperoxysulfanyl-3-[[2-sulfonato-4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-oxidoperoxysulfanyloxyethylsulfonyl)benzenesulfonate
SMILESCc1c(N)c(/N=N/c2ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc2S(=O)(=O)[O-])c(N)c(/N=N/c2ccc(S(=O)(=O)CCOSOO[O-])cc2S(=O)(=O)[O-])c1SOO[O-].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C23H26N6O21S7.5Na/c1-12-19(24)21(28-26-15-4-3-14(11-17(15)55(36,37)38)54(34,35)9-7-46-57(42,43)44)20(25)22(23(12)51-49-47-30)29-27-16-5-2-13(10-18(16)56(39,40)41)53(32,33)8-6-45-52-50-48-31;;;;;/h2-5,10-11,30-31H,6-9,24-25H2,1H3,(H,36,37,38)(H,39,40,41)(H,42,43,44);;;;;/q;5*+1/p-5/b28-26+,29-27+;;;;;
InChIKeyKUSXNMGLANNUJS-IKKZBYLJSA-I
MW1056.86 g/mol
LogP-15.12
Rot. Bonds21

About pentasodium;2-[[2,4-diamino-5-methyl-6-oxidoperoxysulfanyl-3-[[2-sulfonato-4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-oxidoperoxysulfanyloxyethylsulfonyl)benzenesulfonate

pentasodium;2-[[2,4-diamino-5-methyl-6-oxidoperoxysulfanyl-3-[[2-sulfonato-4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-oxidoperoxysulfanyloxyethylsulfonyl)benzenesulfonate (PubChem CID 59858481) has the molecular formula C23H21N6Na5O21S7 and a molecular weight of 1056.86 g/mol. Its IUPAC name is pentasodium;2-[[2,4-diamino-5-methyl-6-oxidoperoxysulfanyl-3-[[2-sulfonato-4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-oxidoperoxysulfanyloxyethylsulfonyl)benzenesulfonate.

Molecular Properties

Compound Namepentasodium;2-[[2,4-diamino-5-methyl-6-oxidoperoxysulfanyl-3-[[2-sulfonato-4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-oxidoperoxysulfanyloxyethylsulfonyl)benzenesulfonate
PubChem CID59858481
Molecular FormulaC23H21N6Na5O21S7
Molecular Weight1056.86 g/mol
Exact Mass1055.83
IUPAC Namepentasodium;2-[[2,4-diamino-5-methyl-6-oxidoperoxysulfanyl-3-[[2-sulfonato-4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-oxidoperoxysulfanyloxyethylsulfonyl)benzenesulfonate
SMILESCc1c(N)c(/N=N/c2ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc2S(=O)(=O)[O-])c(N)c(/N=N/c2ccc(S(=O)(=O)CCOSOO[O-])cc2S(=O)(=O)[O-])c1SOO[O-].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C23H26N6O21S7.5Na/c1-12-19(24)21(28-26-15-4-3-14(11-17(15)55(36,37)38)54(34,35)9-7-46-57(42,43)44)20(25)22(23(12)51-49-47-30)29-27-16-5-2-13(10-18(16)56(39,40)41)53(32,33)8-6-45-52-50-48-31;;;;;/h2-5,10-11,30-31H,6-9,24-25H2,1H3,(H,36,37,38)(H,39,40,41)(H,42,43,44);;;;;/q;5*+1/p-5/b28-26+,29-27+;;;;;
InChIKeyKUSXNMGLANNUJS-IKKZBYLJSA-I
XLogP-15.12
TPSA442.86 Ų
H-Bond Donors2
H-Bond Acceptors29
Rotatable Bonds21
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001056.86
LogP ≤ 5-15.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze pentasodium;2-[[2,4-diamino-5-methyl-6-oxidoperoxysulfanyl-3-[[2-sulfonato-4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-oxidoperoxysulfanyloxyethylsulfonyl)benzenesulfonate with MolForge

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Related Compounds

disodium;2-(methyldiazenyl)-5-(2-oxidoperoxysulfanyloxyethylsulfonyl)benzenesulfonate
CID 59858299
tetrasodium;2,4-diamino-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)-2-sulfonatophenyl]diazenyl]-3-[[3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]benzenesulfonate
CID 21028762
tetrasodium;4-amino-5-hydroxy-6-[[2-methoxy-5-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]-3-[[2-methoxy-5-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]-7-oxidoperoxysulfanylnaphthalene-1-sulfonate;methane
CID 160782154
tetrasodium;2-amino-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]-4-(sulfonatomethylamino)-3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate
CID 59836847
tetrasodium;2-[[2,4-diamino-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]-3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-oxidoperoxysulfanylnaphthalene-1-sulfonate
CID 59858578
disodium;2,4-diamino-5-[[2-methoxy-5-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate
CID 59836876
trisodium;2-[4-[[2-amino-4-[bis(2-oxidoperoxysulfanyloxyethyl)amino]phenyl]diazenyl]phenyl]sulfonylethyl sulfate
CID 22886089
2-[[2,6-diamino-3,5-bis[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-5-methoxybenzenesulfonic acid
CID 59858377
disodium;2-[[4-amino-2-(carbamoylamino)phenyl]diazenyl]-5-(2-sulfonatooxyethylsulfonyl)benzenesulfonate
CID 165363363
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;4-acetamido-2-amino-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate
CID 59794906
CID 160928997
CID 160928997

Frequently Asked Questions

What is the IUPAC name of pentasodium;2-[[2,4-diamino-5-methyl-6-oxidoperoxysulfanyl-3-[[2-sulfonato-4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-oxidoperoxysulfanyloxyethylsulfonyl)benzenesulfonate?
The IUPAC name of pentasodium;2-[[2,4-diamino-5-methyl-6-oxidoperoxysulfanyl-3-[[2-sulfonato-4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-oxidoperoxysulfanyloxyethylsulfonyl)benzenesulfonate (CID 59858481) is pentasodium;2-[[2,4-diamino-5-methyl-6-oxidoperoxysulfanyl-3-[[2-sulfonato-4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-oxidoperoxysulfanyloxyethylsulfonyl)benzenesulfonate.
What is the SMILES notation for pentasodium;2-[[2,4-diamino-5-methyl-6-oxidoperoxysulfanyl-3-[[2-sulfonato-4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-oxidoperoxysulfanyloxyethylsulfonyl)benzenesulfonate?
The canonical SMILES for pentasodium;2-[[2,4-diamino-5-methyl-6-oxidoperoxysulfanyl-3-[[2-sulfonato-4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-oxidoperoxysulfanyloxyethylsulfonyl)benzenesulfonate is Cc1c(N)c(/N=N/c2ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc2S(=O)(=O)[O-])c(N)c(/N=N/c2ccc(S(=O)(=O)CCOSOO[O-])cc2S(=O)(=O)[O-])c1SOO[O-].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of pentasodium;2-[[2,4-diamino-5-methyl-6-oxidoperoxysulfanyl-3-[[2-sulfonato-4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-oxidoperoxysulfanyloxyethylsulfonyl)benzenesulfonate?
The InChIKey is KUSXNMGLANNUJS-IKKZBYLJSA-I. The full InChI is InChI=1S/C23H26N6O21S7.5Na/c1-12-19(24)21(28-26-15-4-3-14(11-17(15)55(36,37)38)54(34,35)9-7-46-57(42,43)44)20(25)22(23(12)51-49-47-30)29-27-16-5-2-13(10-18(16)56(39,40)41)53(32,33)8-6-45-52-50-48-31;;;;;/h2-5,10-11,30-31H,6-9,24-25H2,1H3,(H,36,37,38)(H,39,40,41)(H,42,43,44);;;;;/q;5*+1/p-5/b28-26+,29-27+;;;;;.
What are the key properties of pentasodium;2-[[2,4-diamino-5-methyl-6-oxidoperoxysulfanyl-3-[[2-sulfonato-4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-oxidoperoxysulfanyloxyethylsulfonyl)benzenesulfonate?
pentasodium;2-[[2,4-diamino-5-methyl-6-oxidoperoxysulfanyl-3-[[2-sulfonato-4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-oxidoperoxysulfanyloxyethylsulfonyl)benzenesulfonate has a molecular weight of 1056.86 g/mol, XLogP of -15.12, 21 rotatable bonds, 2 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for pentasodium;2-[[2,4-diamino-5-methyl-6-oxidoperoxysulfanyl-3-[[2-sulfonato-4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-oxidoperoxysulfanyloxyethylsulfonyl)benzenesulfonate is sourced from PubChem (CID 59858481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).