dipotassium;4-[[4-(2-aminooxycarbonylanilino)-6-hydroxy-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[(2-hydroxy-6-methylnaphthalen-1-yl)diazenyl]-7-oxidoperoxysulfanylnaphthalene-2-sulfonate

C31H22K2N8O11S2 — CID 135974660

IUPACdipotassium;4-[[4-(2-aminooxycarbonylanilino)-6-hydroxy-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[(2-hydroxy-6-methylnaphthalen-1-yl)diazenyl]-7-oxidoperoxysulfanylnaphthalene-2-sulfonate
SMILESCc1ccc2c(/N=N/c3c(SOO[O-])cc4cc(S(=O)(=O)[O-])cc(Nc5nc(O)nc(Nc6ccccc6C(=O)ON)n5)c4c3O)c(O)ccc2c1.[K+].[K+]
InChIInChI=1S/C31H24N8O11S2.2K/c1-14-6-8-18-15(10-14)7-9-22(40)25(18)38-39-26-23(51-50-49-44)12-16-11-17(52(45,46)47)13-21(24(16)27(26)41)34-30-35-29(36-31(43)37-30)33-20-5-3-2-4-19(20)28(42)48-32;;/h2-13,40-41,44H,32H2,1H3,(H,45,46,47)(H3,33,34,35,36,37,43);;/q;2*+1/p-2/b39-38+;;
InChIKeyTYRIESVPOLAKOZ-CAYCKWSGSA-L
MW824.89 g/mol
LogP-1.32
Rot. Bonds11

About dipotassium;4-[[4-(2-aminooxycarbonylanilino)-6-hydroxy-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[(2-hydroxy-6-methylnaphthalen-1-yl)diazenyl]-7-oxidoperoxysulfanylnaphthalene-2-sulfonate

dipotassium;4-[[4-(2-aminooxycarbonylanilino)-6-hydroxy-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[(2-hydroxy-6-methylnaphthalen-1-yl)diazenyl]-7-oxidoperoxysulfanylnaphthalene-2-sulfonate (PubChem CID 135974660) has the molecular formula C31H22K2N8O11S2 and a molecular weight of 824.89 g/mol. Its IUPAC name is dipotassium;4-[[4-(2-aminooxycarbonylanilino)-6-hydroxy-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[(2-hydroxy-6-methylnaphthalen-1-yl)diazenyl]-7-oxidoperoxysulfanylnaphthalene-2-sulfonate.

Molecular Properties

Compound Namedipotassium;4-[[4-(2-aminooxycarbonylanilino)-6-hydroxy-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[(2-hydroxy-6-methylnaphthalen-1-yl)diazenyl]-7-oxidoperoxysulfanylnaphthalene-2-sulfonate
PubChem CID135974660
Molecular FormulaC31H22K2N8O11S2
Molecular Weight824.89 g/mol
Exact Mass824.01
IUPAC Namedipotassium;4-[[4-(2-aminooxycarbonylanilino)-6-hydroxy-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[(2-hydroxy-6-methylnaphthalen-1-yl)diazenyl]-7-oxidoperoxysulfanylnaphthalene-2-sulfonate
SMILESCc1ccc2c(/N=N/c3c(SOO[O-])cc4cc(S(=O)(=O)[O-])cc(Nc5nc(O)nc(Nc6ccccc6C(=O)ON)n5)c4c3O)c(O)ccc2c1.[K+].[K+]
InChIInChI=1S/C31H24N8O11S2.2K/c1-14-6-8-18-15(10-14)7-9-22(40)25(18)38-39-26-23(51-50-49-44)12-16-11-17(52(45,46)47)13-21(24(16)27(26)41)34-30-35-29(36-31(43)37-30)33-20-5-3-2-4-19(20)28(42)48-32;;/h2-13,40-41,44H,32H2,1H3,(H,45,46,47)(H3,33,34,35,36,37,43);;/q;2*+1/p-2/b39-38+;;
InChIKeyTYRIESVPOLAKOZ-CAYCKWSGSA-L
XLogP-1.32
TPSA299.18 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500824.89
LogP ≤ 5-1.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze dipotassium;4-[[4-(2-aminooxycarbonylanilino)-6-hydroxy-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[(2-hydroxy-6-methylnaphthalen-1-yl)diazenyl]-7-oxidoperoxysulfanylnaphthalene-2-sulfonate with MolForge

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Related Compounds

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
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
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-[[4-[[3,6-bis(aminooxysulfonyl)-7-[(2-carboxyphenyl)diazenyl]-8-hydroxynaphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid
CID 135587717
2-[[2-[[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzoic acid
CID 136591939
5-[[8-[[4-[4-[[4-[[7-[(3,5-dicarboxyphenyl)diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-methyl-1,3,5-triazin-2-yl]amino]anilino]-6-methyl-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid
CID 58743544
4-acetamido-5-hydroxy-6-[(4-methoxy-2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;4-benzamido-5-hydroxy-6-[(4-methyl-2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;4-benzamido-5-hydroxy-6-[(2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;2-[[8-[[4-(4-carboxyanilino)-6-methoxy-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzoic acid;2-[[4-[[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid
CID 158185721
5-[[8-[[4-[3-carboxy-4-[[4-[[7-[(3,5-dicarboxyphenyl)diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-methyl-1,3,5-triazin-2-yl]amino]anilino]-6-methyl-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid;5-[[8-[[4-[4-[[4-[[7-[(3,5-dicarboxyphenyl)diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-methyl-1,3,5-triazin-2-yl]amino]anilino]-6-methyl-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid
CID 162099308
2-[[8-[[4-[4-[[4-[[7-[[2-carboxy-5-(trioxidanylsulfanyl)phenyl]diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-methyl-1,3,5-triazin-2-yl]amino]anilino]-6-methyl-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-4-(trioxidanylsulfanyl)benzoic acid
CID 20681732
3-[(2-hydroxy-6-methylnaphthalen-1-yl)diazenyl]benzenesulfonate
CID 135984927
5-[[8-[[4-[4-[[4-[[4-[[7-[(3,5-dicarboxyphenyl)diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-methyl-1,3,5-triazin-2-yl]amino]phenyl]carbamoyl]anilino]-6-methyl-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid
CID 58743535
sodium 5-[(2,4-dimethylphenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonate
CID 135801975

Frequently Asked Questions

What is the IUPAC name of dipotassium;4-[[4-(2-aminooxycarbonylanilino)-6-hydroxy-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[(2-hydroxy-6-methylnaphthalen-1-yl)diazenyl]-7-oxidoperoxysulfanylnaphthalene-2-sulfonate?
The IUPAC name of dipotassium;4-[[4-(2-aminooxycarbonylanilino)-6-hydroxy-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[(2-hydroxy-6-methylnaphthalen-1-yl)diazenyl]-7-oxidoperoxysulfanylnaphthalene-2-sulfonate (CID 135974660) is dipotassium;4-[[4-(2-aminooxycarbonylanilino)-6-hydroxy-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[(2-hydroxy-6-methylnaphthalen-1-yl)diazenyl]-7-oxidoperoxysulfanylnaphthalene-2-sulfonate.
What is the SMILES notation for dipotassium;4-[[4-(2-aminooxycarbonylanilino)-6-hydroxy-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[(2-hydroxy-6-methylnaphthalen-1-yl)diazenyl]-7-oxidoperoxysulfanylnaphthalene-2-sulfonate?
The canonical SMILES for dipotassium;4-[[4-(2-aminooxycarbonylanilino)-6-hydroxy-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[(2-hydroxy-6-methylnaphthalen-1-yl)diazenyl]-7-oxidoperoxysulfanylnaphthalene-2-sulfonate is Cc1ccc2c(/N=N/c3c(SOO[O-])cc4cc(S(=O)(=O)[O-])cc(Nc5nc(O)nc(Nc6ccccc6C(=O)ON)n5)c4c3O)c(O)ccc2c1.[K+].[K+].
What is the InChIKey of dipotassium;4-[[4-(2-aminooxycarbonylanilino)-6-hydroxy-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[(2-hydroxy-6-methylnaphthalen-1-yl)diazenyl]-7-oxidoperoxysulfanylnaphthalene-2-sulfonate?
The InChIKey is TYRIESVPOLAKOZ-CAYCKWSGSA-L. The full InChI is InChI=1S/C31H24N8O11S2.2K/c1-14-6-8-18-15(10-14)7-9-22(40)25(18)38-39-26-23(51-50-49-44)12-16-11-17(52(45,46)47)13-21(24(16)27(26)41)34-30-35-29(36-31(43)37-30)33-20-5-3-2-4-19(20)28(42)48-32;;/h2-13,40-41,44H,32H2,1H3,(H,45,46,47)(H3,33,34,35,36,37,43);;/q;2*+1/p-2/b39-38+;;.
What are the key properties of dipotassium;4-[[4-(2-aminooxycarbonylanilino)-6-hydroxy-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[(2-hydroxy-6-methylnaphthalen-1-yl)diazenyl]-7-oxidoperoxysulfanylnaphthalene-2-sulfonate?
dipotassium;4-[[4-(2-aminooxycarbonylanilino)-6-hydroxy-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[(2-hydroxy-6-methylnaphthalen-1-yl)diazenyl]-7-oxidoperoxysulfanylnaphthalene-2-sulfonate has a molecular weight of 824.89 g/mol, XLogP of -1.32, 11 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;4-[[4-(2-aminooxycarbonylanilino)-6-hydroxy-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[(2-hydroxy-6-methylnaphthalen-1-yl)diazenyl]-7-oxidoperoxysulfanylnaphthalene-2-sulfonate is sourced from PubChem (CID 135974660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).