trisodium;7-anilino-3-[[2,5-dimethyl-4-[[4-[(4-methylphenyl)methylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate;bis(7-anilino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate);methane

C104H96N15Na3O18S6 — CID 159153381

IUPACtrisodium;7-anilino-3-[[2,5-dimethyl-4-[[4-[(4-methylphenyl)methylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate;bis(7-anilino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate);methane
SMILESC.C.CCS(=O)(=O)c1ccc(/N=N/c2cc(C)c(/N=N/c3c(S(=O)(=O)[O-])cc4cc(Nc5ccccc5)ccc4c3O)cc2C)cc1.CCS(=O)(=O)c1ccc(/N=N/c2cc(C)c(/N=N/c3c(S(=O)(=O)[O-])cc4cc(Nc5ccccc5)ccc4c3O)cc2C)cc1.Cc1ccc(CS(=O)(=O)c2ccc(/N=N/c3cc(C)c(/N=N/c4c(S(=O)(=O)[O-])cc5cc(Nc6ccccc6)ccc5c4O)cc3C)cc2)cc1.[Na+].[Na+].[Na+]
InChIInChI=1S/C38H33N5O6S2.2C32H29N5O6S2.2CH4.3Na/c1-24-9-11-27(12-10-24)23-50(45,46)32-16-13-30(14-17-32)40-41-34-19-26(3)35(20-25(34)2)42-43-37-36(51(47,48)49)22-28-21-31(15-18-33(28)38(37)44)39-29-7-5-4-6-8-29;2*1-4-44(39,40)26-13-10-24(11-14-26)34-35-28-16-21(3)29(17-20(28)2)36-37-31-30(45(41,42)43)19-22-18-25(12-15-27(22)32(31)38)33-23-8-6-5-7-9-23;;;;;/h4-22,39,44H,23H2,1-3H3,(H,47,48,49);2*5-19,33,38H,4H2,1-3H3,(H,41,42,43);2*1H4;;;/q;;;;;3*+1/p-3/b41-40+,43-42+;2*35-34+,37-36+;;;;;
InChIKeyKJOXOBWONJAWHO-OAXGGUSASA-K
MW2105.37 g/mol
LogP19.08
Rot. Bonds28

About trisodium;7-anilino-3-[[2,5-dimethyl-4-[[4-[(4-methylphenyl)methylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate;bis(7-anilino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate);methane

trisodium;7-anilino-3-[[2,5-dimethyl-4-[[4-[(4-methylphenyl)methylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate;bis(7-anilino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate);methane (PubChem CID 159153381) has the molecular formula C104H96N15Na3O18S6 and a molecular weight of 2105.37 g/mol. Its IUPAC name is trisodium;7-anilino-3-[[2,5-dimethyl-4-[[4-[(4-methylphenyl)methylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate;bis(7-anilino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate);methane.

Molecular Properties

Compound Nametrisodium;7-anilino-3-[[2,5-dimethyl-4-[[4-[(4-methylphenyl)methylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate;bis(7-anilino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate);methane
PubChem CID159153381
Molecular FormulaC104H96N15Na3O18S6
Molecular Weight2105.37 g/mol
Exact Mass2103.51
IUPAC Nametrisodium;7-anilino-3-[[2,5-dimethyl-4-[[4-[(4-methylphenyl)methylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate;bis(7-anilino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate);methane
SMILESC.C.CCS(=O)(=O)c1ccc(/N=N/c2cc(C)c(/N=N/c3c(S(=O)(=O)[O-])cc4cc(Nc5ccccc5)ccc4c3O)cc2C)cc1.CCS(=O)(=O)c1ccc(/N=N/c2cc(C)c(/N=N/c3c(S(=O)(=O)[O-])cc4cc(Nc5ccccc5)ccc4c3O)cc2C)cc1.Cc1ccc(CS(=O)(=O)c2ccc(/N=N/c3cc(C)c(/N=N/c4c(S(=O)(=O)[O-])cc5cc(Nc6ccccc6)ccc5c4O)cc3C)cc2)cc1.[Na+].[Na+].[Na+]
InChIInChI=1S/C38H33N5O6S2.2C32H29N5O6S2.2CH4.3Na/c1-24-9-11-27(12-10-24)23-50(45,46)32-16-13-30(14-17-32)40-41-34-19-26(3)35(20-25(34)2)42-43-37-36(51(47,48)49)22-28-21-31(15-18-33(28)38(37)44)39-29-7-5-4-6-8-29;2*1-4-44(39,40)26-13-10-24(11-14-26)34-35-28-16-21(3)29(17-20(28)2)36-37-31-30(45(41,42)43)19-22-18-25(12-15-27(22)32(31)38)33-23-8-6-5-7-9-23;;;;;/h4-22,39,44H,23H2,1-3H3,(H,47,48,49);2*5-19,33,38H,4H2,1-3H3,(H,41,42,43);2*1H4;;;/q;;;;;3*+1/p-3/b41-40+,43-42+;2*35-34+,37-36+;;;;;
InChIKeyKJOXOBWONJAWHO-OAXGGUSASA-K
XLogP19.08
TPSA519.12 Ų
H-Bond Donors6
H-Bond Acceptors33
Rotatable Bonds28
Heavy Atoms146
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002105.37
LogP ≤ 519.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

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

Analyze trisodium;7-anilino-3-[[2,5-dimethyl-4-[[4-[(4-methylphenyl)methylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate;bis(7-anilino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate);methane with MolForge

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Related Compounds

hexasodium;7-anilino-3-[[2,5-dimethoxy-4-[[4-[(4-methylphenyl)methylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate;7-anilino-3-[[2,5-dimethyl-4-[[4-[(4-methylphenyl)methylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate;7-anilino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate;tris(7-anilino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate)
CID 160731884
hexasodium;5-acetamido-3-[[2,5-dimethyl-4-[[4-[(4-methylphenyl)methylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxy-7H-naphthalen-7-ide-2-sulfonate;tris(7-anilino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate);7-anilino-4-hydroxy-3-[[2-methoxy-5-methyl-4-[[4-[(4-methylphenyl)methylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonate;sulfur trioxide
CID 162204196
trisodium;tris(7-anilino-4-hydroxy-3-[(2,4,5-trimethylphenyl)diazenyl]naphthalene-2-sulfonate);tris(N-methyl-4-(methyldiazenyl)benzenesulfonamide)
CID 165006394
7-anilino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 157424812
tetrasodium;7-anilino-3-[[2,5-dimethyl-4-[(4-methylphenyl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate;tris(7-anilino-4-hydroxy-3-[(2,4,5-trimethylphenyl)diazenyl]naphthalene-2-sulfonate);N,N-diethyl-4-(methyldiazenyl)benzenesulfonamide;N-(2-hydroxyethyl)-4-(methyldiazenyl)-N-propylbenzenesulfonamide;methane;4-(methyldiazenyl)-N-(4-methylphenyl)benzenesulfonamide
CID 165111171
trisodium;bis(7-anilino-3-[(2,5-dimethoxy-4-methylphenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonate);7-anilino-4-hydroxy-3-[(2,4,5-trimethylphenyl)diazenyl]naphthalene-2-sulfonate;4-(methyldiazenyl)-N-(4-methylphenyl)benzenesulfonamide;bis(N-methyl-4-(methyldiazenyl)benzenesulfonamide)
CID 158230298
dodecasodium;bis(5-amino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonate);tris(5-amino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonate);5-amino-4-hydroxy-3-[[2-methoxy-5-methyl-4-[[4-[(4-methylphenyl)methylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]naphthalene-2,7-disulfonate
CID 159744401
decasodium;5-acetamido-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonate;tris(5-acetamido-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonate);5-acetamido-4-hydroxy-3-[[2-methoxy-5-methyl-4-[[4-[(4-methylphenyl)methylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]naphthalene-2,7-disulfonate
CID 159562055
disodium;7-anilino-4-hydroxy-3-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate
CID 135755703
7-anilino-3-[[4-[(2,5-dimethyl-4-phenyldiazenylphenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136995279
4-[[4-[[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-hydroxy-2-methylphenyl]diazenyl]-2,6-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 137280045
7-[[4-[[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-hydroxy-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 137280027

Frequently Asked Questions

What is the IUPAC name of trisodium;7-anilino-3-[[2,5-dimethyl-4-[[4-[(4-methylphenyl)methylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate;bis(7-anilino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate);methane?
The IUPAC name of trisodium;7-anilino-3-[[2,5-dimethyl-4-[[4-[(4-methylphenyl)methylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate;bis(7-anilino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate);methane (CID 159153381) is trisodium;7-anilino-3-[[2,5-dimethyl-4-[[4-[(4-methylphenyl)methylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate;bis(7-anilino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate);methane.
What is the SMILES notation for trisodium;7-anilino-3-[[2,5-dimethyl-4-[[4-[(4-methylphenyl)methylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate;bis(7-anilino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate);methane?
The canonical SMILES for trisodium;7-anilino-3-[[2,5-dimethyl-4-[[4-[(4-methylphenyl)methylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate;bis(7-anilino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate);methane is C.C.CCS(=O)(=O)c1ccc(/N=N/c2cc(C)c(/N=N/c3c(S(=O)(=O)[O-])cc4cc(Nc5ccccc5)ccc4c3O)cc2C)cc1.CCS(=O)(=O)c1ccc(/N=N/c2cc(C)c(/N=N/c3c(S(=O)(=O)[O-])cc4cc(Nc5ccccc5)ccc4c3O)cc2C)cc1.Cc1ccc(CS(=O)(=O)c2ccc(/N=N/c3cc(C)c(/N=N/c4c(S(=O)(=O)[O-])cc5cc(Nc6ccccc6)ccc5c4O)cc3C)cc2)cc1.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;7-anilino-3-[[2,5-dimethyl-4-[[4-[(4-methylphenyl)methylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate;bis(7-anilino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate);methane?
The InChIKey is KJOXOBWONJAWHO-OAXGGUSASA-K. The full InChI is InChI=1S/C38H33N5O6S2.2C32H29N5O6S2.2CH4.3Na/c1-24-9-11-27(12-10-24)23-50(45,46)32-16-13-30(14-17-32)40-41-34-19-26(3)35(20-25(34)2)42-43-37-36(51(47,48)49)22-28-21-31(15-18-33(28)38(37)44)39-29-7-5-4-6-8-29;2*1-4-44(39,40)26-13-10-24(11-14-26)34-35-28-16-21(3)29(17-20(28)2)36-37-31-30(45(41,42)43)19-22-18-25(12-15-27(22)32(31)38)33-23-8-6-5-7-9-23;;;;;/h4-22,39,44H,23H2,1-3H3,(H,47,48,49);2*5-19,33,38H,4H2,1-3H3,(H,41,42,43);2*1H4;;;/q;;;;;3*+1/p-3/b41-40+,43-42+;2*35-34+,37-36+;;;;;.
What are the key properties of trisodium;7-anilino-3-[[2,5-dimethyl-4-[[4-[(4-methylphenyl)methylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate;bis(7-anilino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate);methane?
trisodium;7-anilino-3-[[2,5-dimethyl-4-[[4-[(4-methylphenyl)methylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate;bis(7-anilino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate);methane has a molecular weight of 2105.37 g/mol, XLogP of 19.08, 28 rotatable bonds, 6 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;7-anilino-3-[[2,5-dimethyl-4-[[4-[(4-methylphenyl)methylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate;bis(7-anilino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate);methane is sourced from PubChem (CID 159153381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).