trisodium;6-[(4-aminophenoxy)methylamino]-2-[(2-methoxy-4,5-dimethylphenyl)diazenyl]-3-oxidoperoxysulfanylnaphthalen-1-ol;7-[[2-methyl-4-(methyldiazenyl)phenyl]diazenyl]-3-oxidoperoxysulfanylnaphthalene-1-sulfonate

C44H39N8Na3O12S3 — CID 161141509

IUPACtrisodium;6-[(4-aminophenoxy)methylamino]-2-[(2-methoxy-4,5-dimethylphenyl)diazenyl]-3-oxidoperoxysulfanylnaphthalen-1-ol;7-[[2-methyl-4-(methyldiazenyl)phenyl]diazenyl]-3-oxidoperoxysulfanylnaphthalene-1-sulfonate
SMILESC/N=N/c1ccc(/N=N/c2ccc3cc(SOO[O-])cc(S(=O)(=O)[O-])c3c2)c(C)c1.COc1cc(C)c(C)cc1/N=N/c1c(SOO[O-])cc2cc(NCOc3ccc(N)cc3)ccc2c1O.[Na+].[Na+].[Na+]
InChIInChI=1S/C26H26N4O6S.C18H16N4O6S2.3Na/c1-15-10-22(23(33-3)11-16(15)2)29-30-25-24(37-36-35-32)13-17-12-19(6-9-21(17)26(25)31)28-14-34-20-7-4-18(27)5-8-20;1-11-7-13(20-19-2)5-6-17(11)22-21-14-4-3-12-8-15(29-28-27-23)10-18(16(12)9-14)30(24,25)26;;;/h4-13,28,31-32H,14,27H2,1-3H3;3-10,23H,1-2H3,(H,24,25,26);;;/q;;3*+1/p-3/b30-29+;20-19+,22-21+;;;
InChIKeyUNMVUTMXZIFRHY-YGMTWFGBSA-K
MW1037.01 g/mol
LogP1.27
Rot. Bonds17

About trisodium;6-[(4-aminophenoxy)methylamino]-2-[(2-methoxy-4,5-dimethylphenyl)diazenyl]-3-oxidoperoxysulfanylnaphthalen-1-ol;7-[[2-methyl-4-(methyldiazenyl)phenyl]diazenyl]-3-oxidoperoxysulfanylnaphthalene-1-sulfonate

trisodium;6-[(4-aminophenoxy)methylamino]-2-[(2-methoxy-4,5-dimethylphenyl)diazenyl]-3-oxidoperoxysulfanylnaphthalen-1-ol;7-[[2-methyl-4-(methyldiazenyl)phenyl]diazenyl]-3-oxidoperoxysulfanylnaphthalene-1-sulfonate (PubChem CID 161141509) has the molecular formula C44H39N8Na3O12S3 and a molecular weight of 1037.01 g/mol. Its IUPAC name is trisodium;6-[(4-aminophenoxy)methylamino]-2-[(2-methoxy-4,5-dimethylphenyl)diazenyl]-3-oxidoperoxysulfanylnaphthalen-1-ol;7-[[2-methyl-4-(methyldiazenyl)phenyl]diazenyl]-3-oxidoperoxysulfanylnaphthalene-1-sulfonate.

Molecular Properties

Compound Nametrisodium;6-[(4-aminophenoxy)methylamino]-2-[(2-methoxy-4,5-dimethylphenyl)diazenyl]-3-oxidoperoxysulfanylnaphthalen-1-ol;7-[[2-methyl-4-(methyldiazenyl)phenyl]diazenyl]-3-oxidoperoxysulfanylnaphthalene-1-sulfonate
PubChem CID161141509
Molecular FormulaC44H39N8Na3O12S3
Molecular Weight1037.01 g/mol
Exact Mass1036.15
IUPAC Nametrisodium;6-[(4-aminophenoxy)methylamino]-2-[(2-methoxy-4,5-dimethylphenyl)diazenyl]-3-oxidoperoxysulfanylnaphthalen-1-ol;7-[[2-methyl-4-(methyldiazenyl)phenyl]diazenyl]-3-oxidoperoxysulfanylnaphthalene-1-sulfonate
SMILESC/N=N/c1ccc(/N=N/c2ccc3cc(SOO[O-])cc(S(=O)(=O)[O-])c3c2)c(C)c1.COc1cc(C)c(C)cc1/N=N/c1c(SOO[O-])cc2cc(NCOc3ccc(N)cc3)ccc2c1O.[Na+].[Na+].[Na+]
InChIInChI=1S/C26H26N4O6S.C18H16N4O6S2.3Na/c1-15-10-22(23(33-3)11-16(15)2)29-30-25-24(37-36-35-32)13-17-12-19(6-9-21(17)26(25)31)28-14-34-20-7-4-18(27)5-8-20;1-11-7-13(20-19-2)5-6-17(11)22-21-14-4-3-12-8-15(29-28-27-23)10-18(16(12)9-14)30(24,25)26;;;/h4-13,28,31-32H,14,27H2,1-3H3;3-10,23H,1-2H3,(H,24,25,26);;;/q;;3*+1/p-3/b30-29+;20-19+,22-21+;;;
InChIKeyUNMVUTMXZIFRHY-YGMTWFGBSA-K
XLogP1.27
TPSA291.14 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds17
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001037.01
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

dodecasodium;4-amino-N-(5-hydroxy-6-methyl-7-oxidoperoxysulfanylnaphthalen-2-yl)benzamide;4-amino-N-methylbenzamide;4-hydroxy-N-methylbenzamide;tris(4-[[4-[[4-[(1-hydroxy-6-methyl-3-oxidoperoxysulfanylnaphthalen-2-yl)diazenyl]-2-methylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-N-(4-oxidoperoxysulfanylphenyl)benzamide);6-[(4-hydroxyphenyl)diazenyl]-2-methyl-3-oxidoperoxysulfanylnaphthalen-1-ol;4-(methyldiazenyl)phenol;bis(7-[[4-[[2-methyl-4-[[2-methyl-4-(methyldiazenyl)phenyl]diazenyl]phenyl]diazenyl]benzoyl]amino]-3-oxidoperoxysulfanylnaphthalene-1-sulfonate)
CID 158388924
nonadecasodium;6-[(4-amino-3-methoxyphenyl)diazenyl]-2-[[3-methyl-4-[[4-[(2-methyl-4-oxidoperoxysulfanylphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-3-oxidoperoxysulfanylnaphthalen-1-ol;6-[(4-aminophenyl)diazenyl]-2-[[2,5-dimethyl-4-[[4-[(4-oxidoperoxysulfanylphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-3-oxidoperoxysulfanylnaphthalen-1-ol;6-[(4-aminophenyl)diazenyl]-3-oxidoperoxysulfanyl-2-[[4-[[4-[(4-oxidoperoxysulfanylphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]naphthalen-1-ol;5-[[6-[[2,5-dimethyl-4-[[4-[(6-oxidoperoxysulfanyl-4,8-disulfonatonaphthalen-2-yl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-5-hydroxy-7-oxidoperoxysulfanylnaphthalen-2-yl]diazenyl]-2-hydroxybenzoate;2-[[2,5-dimethyl-4-[[4-[(4-oxidoperoxysulfanylphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-6-[(4-hydroxyphenyl)diazenyl]-3-oxidoperoxysulfanylnaphthalen-1-ol;7-[[4-[[4-[[1-hydroxy-6-[(4-hydroxyphenyl)diazenyl]-3-oxidoperoxysulfanylnaphthalen-2-yl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]-3-oxidoperoxysulfanylnaphthalene-1,6-disulfonate;6-[(4-hydroxyphenyl)diazenyl]-3-oxidoperoxysulfanyl-2-[[4-[[4-[(4-oxidoperoxysulfanylphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]naphthalen-1-ol
CID 159446502
disodium;7-[[4-[(4-amino-2-methylphenyl)diazenyl]benzoyl]amino]-3-oxidoperoxysulfanylnaphthalene-1-sulfonate
CID 21343292
4-[[4-[[4-[[4-[[6-[(4-aminophenoxy)methylamino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]benzene-1,3-disulfonic acid
CID 136606729
6-amino-2-[[5-hydroxy-6-[[2-hydroxy-5-methyl-4-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol;6-anilino-2-[[2-hydroxy-4-[[6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol;6-(anilinomethoxy)-2-[[2-hydroxy-4-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol;copper;7-[[4-[[6-[(2,4-dihydroxyphenyl)diazenyl]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-hydroxy-2-methylphenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid;4-[[5-hydroxy-6-[[2-hydroxy-5-methyl-4-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-diol;2-[[2-hydroxy-5-methyl-4-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]diazenyl]-6-[(4-hydroxyphenyl)diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol;6-[(4-hydroxyphenyl)diazenyl]-3-(trioxidanylsulfanyl)-2-[[4-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]diazenyl]naphthalen-1-ol
CID 163498533
trisodium;7-[[3-methyl-4-[[3-methyl-4-[[4-[(4-oxidoperoxysulfanylphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenyl]carbamoylamino]naphthalene-1,3-disulfonate
CID 20679365
4-[[4-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 136606741
trilithium;4-[[4-amino-6-[[5-hydroxy-6-[[2-methoxy-4-[[4-[[2-methoxy-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]-5-methylphenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;3-[[4-(2,3-dihydroxypropylamino)-6-[[5-hydroxy-6-[[2-methoxy-4-[[2-methoxy-5-methyl-4-[(4-oxidoperoxysulfanylphenyl)diazenyl]phenyl]diazenyl]-5-methylphenyl]diazenyl]-7-oxidoperoxysulfanylnaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonate;3-[[4-hydroxy-6-[[5-hydroxy-6-[[2-methoxy-4-[[2-methoxy-5-methyl-4-[[4-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]-5-methylphenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 161144892
trisodium;7-[[4-[[4-[[4-[(4-aminobenzoyl)amino]-2-methylphenyl]diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonate
CID 6454997
4-amino-N-[5-hydroxy-6-[[2-hydroxy-4-[[2-methoxy-5-(trioxidanylsulfanyl)phenyl]diazenyl]-5-methylphenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalen-2-yl]benzamide
CID 135992783
sodium 7-[(4-aminobenzoyl)amino]-4-hydroxy-3-[(2-methoxy-5-methylphenyl)diazenyl]naphthalene-2-sulfonate
CID 135666463
7-[[4-[[1-hydroxy-6-(methanesulfonamido)-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 135965419

Frequently Asked Questions

What is the IUPAC name of trisodium;6-[(4-aminophenoxy)methylamino]-2-[(2-methoxy-4,5-dimethylphenyl)diazenyl]-3-oxidoperoxysulfanylnaphthalen-1-ol;7-[[2-methyl-4-(methyldiazenyl)phenyl]diazenyl]-3-oxidoperoxysulfanylnaphthalene-1-sulfonate?
The IUPAC name of trisodium;6-[(4-aminophenoxy)methylamino]-2-[(2-methoxy-4,5-dimethylphenyl)diazenyl]-3-oxidoperoxysulfanylnaphthalen-1-ol;7-[[2-methyl-4-(methyldiazenyl)phenyl]diazenyl]-3-oxidoperoxysulfanylnaphthalene-1-sulfonate (CID 161141509) is trisodium;6-[(4-aminophenoxy)methylamino]-2-[(2-methoxy-4,5-dimethylphenyl)diazenyl]-3-oxidoperoxysulfanylnaphthalen-1-ol;7-[[2-methyl-4-(methyldiazenyl)phenyl]diazenyl]-3-oxidoperoxysulfanylnaphthalene-1-sulfonate.
What is the SMILES notation for trisodium;6-[(4-aminophenoxy)methylamino]-2-[(2-methoxy-4,5-dimethylphenyl)diazenyl]-3-oxidoperoxysulfanylnaphthalen-1-ol;7-[[2-methyl-4-(methyldiazenyl)phenyl]diazenyl]-3-oxidoperoxysulfanylnaphthalene-1-sulfonate?
The canonical SMILES for trisodium;6-[(4-aminophenoxy)methylamino]-2-[(2-methoxy-4,5-dimethylphenyl)diazenyl]-3-oxidoperoxysulfanylnaphthalen-1-ol;7-[[2-methyl-4-(methyldiazenyl)phenyl]diazenyl]-3-oxidoperoxysulfanylnaphthalene-1-sulfonate is C/N=N/c1ccc(/N=N/c2ccc3cc(SOO[O-])cc(S(=O)(=O)[O-])c3c2)c(C)c1.COc1cc(C)c(C)cc1/N=N/c1c(SOO[O-])cc2cc(NCOc3ccc(N)cc3)ccc2c1O.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;6-[(4-aminophenoxy)methylamino]-2-[(2-methoxy-4,5-dimethylphenyl)diazenyl]-3-oxidoperoxysulfanylnaphthalen-1-ol;7-[[2-methyl-4-(methyldiazenyl)phenyl]diazenyl]-3-oxidoperoxysulfanylnaphthalene-1-sulfonate?
The InChIKey is UNMVUTMXZIFRHY-YGMTWFGBSA-K. The full InChI is InChI=1S/C26H26N4O6S.C18H16N4O6S2.3Na/c1-15-10-22(23(33-3)11-16(15)2)29-30-25-24(37-36-35-32)13-17-12-19(6-9-21(17)26(25)31)28-14-34-20-7-4-18(27)5-8-20;1-11-7-13(20-19-2)5-6-17(11)22-21-14-4-3-12-8-15(29-28-27-23)10-18(16(12)9-14)30(24,25)26;;;/h4-13,28,31-32H,14,27H2,1-3H3;3-10,23H,1-2H3,(H,24,25,26);;;/q;;3*+1/p-3/b30-29+;20-19+,22-21+;;;.
What are the key properties of trisodium;6-[(4-aminophenoxy)methylamino]-2-[(2-methoxy-4,5-dimethylphenyl)diazenyl]-3-oxidoperoxysulfanylnaphthalen-1-ol;7-[[2-methyl-4-(methyldiazenyl)phenyl]diazenyl]-3-oxidoperoxysulfanylnaphthalene-1-sulfonate?
trisodium;6-[(4-aminophenoxy)methylamino]-2-[(2-methoxy-4,5-dimethylphenyl)diazenyl]-3-oxidoperoxysulfanylnaphthalen-1-ol;7-[[2-methyl-4-(methyldiazenyl)phenyl]diazenyl]-3-oxidoperoxysulfanylnaphthalene-1-sulfonate has a molecular weight of 1037.01 g/mol, XLogP of 1.27, 17 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;6-[(4-aminophenoxy)methylamino]-2-[(2-methoxy-4,5-dimethylphenyl)diazenyl]-3-oxidoperoxysulfanylnaphthalen-1-ol;7-[[2-methyl-4-(methyldiazenyl)phenyl]diazenyl]-3-oxidoperoxysulfanylnaphthalene-1-sulfonate is sourced from PubChem (CID 161141509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).