trisodium;tris(7-anilino-4-hydroxy-3-[(2,4,5-trimethylphenyl)diazenyl]naphthalene-2-sulfonate);tris(N-methyl-4-(methyldiazenyl)benzenesulfonamide)

C99H99N18Na3O18S6 — CID 165006394

IUPACtrisodium;tris(7-anilino-4-hydroxy-3-[(2,4,5-trimethylphenyl)diazenyl]naphthalene-2-sulfonate);tris(N-methyl-4-(methyldiazenyl)benzenesulfonamide)
SMILESC/N=N/c1ccc(S(=O)(=O)NC)cc1.C/N=N/c1ccc(S(=O)(=O)NC)cc1.C/N=N/c1ccc(S(=O)(=O)NC)cc1.Cc1cc(C)c(/N=N/c2c(S(=O)(=O)[O-])cc3cc(Nc4ccccc4)ccc3c2O)cc1C.Cc1cc(C)c(/N=N/c2c(S(=O)(=O)[O-])cc3cc(Nc4ccccc4)ccc3c2O)cc1C.Cc1cc(C)c(/N=N/c2c(S(=O)(=O)[O-])cc3cc(Nc4ccccc4)ccc3c2O)cc1C.[Na+].[Na+].[Na+]
InChIInChI=1S/3C25H23N3O4S.3C8H11N3O2S.3Na/c3*1-15-11-17(3)22(12-16(15)2)27-28-24-23(33(30,31)32)14-18-13-20(9-10-21(18)25(24)29)26-19-7-5-4-6-8-19;3*1-9-11-7-3-5-8(6-4-7)14(12,13)10-2;;;/h3*4-14,26,29H,1-3H3,(H,30,31,32);3*3-6,10H,1-2H3;;;/q;;;;;;3*+1/p-3/b3*28-27+;3*11-9+;;;
InChIKeyJAIXEDIZWHXPDO-AZNAXKDFSA-K
MW2090.36 g/mol
LogP14.54
Rot. Bonds24

About trisodium;tris(7-anilino-4-hydroxy-3-[(2,4,5-trimethylphenyl)diazenyl]naphthalene-2-sulfonate);tris(N-methyl-4-(methyldiazenyl)benzenesulfonamide)

trisodium;tris(7-anilino-4-hydroxy-3-[(2,4,5-trimethylphenyl)diazenyl]naphthalene-2-sulfonate);tris(N-methyl-4-(methyldiazenyl)benzenesulfonamide) (PubChem CID 165006394) has the molecular formula C99H99N18Na3O18S6 and a molecular weight of 2090.36 g/mol. Its IUPAC name is trisodium;tris(7-anilino-4-hydroxy-3-[(2,4,5-trimethylphenyl)diazenyl]naphthalene-2-sulfonate);tris(N-methyl-4-(methyldiazenyl)benzenesulfonamide).

Molecular Properties

Compound Nametrisodium;tris(7-anilino-4-hydroxy-3-[(2,4,5-trimethylphenyl)diazenyl]naphthalene-2-sulfonate);tris(N-methyl-4-(methyldiazenyl)benzenesulfonamide)
PubChem CID165006394
Molecular FormulaC99H99N18Na3O18S6
Molecular Weight2090.36 g/mol
Exact Mass2088.54
IUPAC Nametrisodium;tris(7-anilino-4-hydroxy-3-[(2,4,5-trimethylphenyl)diazenyl]naphthalene-2-sulfonate);tris(N-methyl-4-(methyldiazenyl)benzenesulfonamide)
SMILESC/N=N/c1ccc(S(=O)(=O)NC)cc1.C/N=N/c1ccc(S(=O)(=O)NC)cc1.C/N=N/c1ccc(S(=O)(=O)NC)cc1.Cc1cc(C)c(/N=N/c2c(S(=O)(=O)[O-])cc3cc(Nc4ccccc4)ccc3c2O)cc1C.Cc1cc(C)c(/N=N/c2c(S(=O)(=O)[O-])cc3cc(Nc4ccccc4)ccc3c2O)cc1C.Cc1cc(C)c(/N=N/c2c(S(=O)(=O)[O-])cc3cc(Nc4ccccc4)ccc3c2O)cc1C.[Na+].[Na+].[Na+]
InChIInChI=1S/3C25H23N3O4S.3C8H11N3O2S.3Na/c3*1-15-11-17(3)22(12-16(15)2)27-28-24-23(33(30,31)32)14-18-13-20(9-10-21(18)25(24)29)26-19-7-5-4-6-8-19;3*1-9-11-7-3-5-8(6-4-7)14(12,13)10-2;;;/h3*4-14,26,29H,1-3H3,(H,30,31,32);3*3-6,10H,1-2H3;;;/q;;;;;;3*+1/p-3/b3*28-27+;3*11-9+;;;
InChIKeyJAIXEDIZWHXPDO-AZNAXKDFSA-K
XLogP14.54
TPSA555.21 Ų
H-Bond Donors9
H-Bond Acceptors33
Rotatable Bonds24
Heavy Atoms144
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002090.36
LogP ≤ 514.54
H-Bond Donors ≤ 59
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'}

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Frequently Asked Questions

What is the IUPAC name of trisodium;tris(7-anilino-4-hydroxy-3-[(2,4,5-trimethylphenyl)diazenyl]naphthalene-2-sulfonate);tris(N-methyl-4-(methyldiazenyl)benzenesulfonamide)?
The IUPAC name of trisodium;tris(7-anilino-4-hydroxy-3-[(2,4,5-trimethylphenyl)diazenyl]naphthalene-2-sulfonate);tris(N-methyl-4-(methyldiazenyl)benzenesulfonamide) (CID 165006394) is trisodium;tris(7-anilino-4-hydroxy-3-[(2,4,5-trimethylphenyl)diazenyl]naphthalene-2-sulfonate);tris(N-methyl-4-(methyldiazenyl)benzenesulfonamide).
What is the SMILES notation for trisodium;tris(7-anilino-4-hydroxy-3-[(2,4,5-trimethylphenyl)diazenyl]naphthalene-2-sulfonate);tris(N-methyl-4-(methyldiazenyl)benzenesulfonamide)?
The canonical SMILES for trisodium;tris(7-anilino-4-hydroxy-3-[(2,4,5-trimethylphenyl)diazenyl]naphthalene-2-sulfonate);tris(N-methyl-4-(methyldiazenyl)benzenesulfonamide) is C/N=N/c1ccc(S(=O)(=O)NC)cc1.C/N=N/c1ccc(S(=O)(=O)NC)cc1.C/N=N/c1ccc(S(=O)(=O)NC)cc1.Cc1cc(C)c(/N=N/c2c(S(=O)(=O)[O-])cc3cc(Nc4ccccc4)ccc3c2O)cc1C.Cc1cc(C)c(/N=N/c2c(S(=O)(=O)[O-])cc3cc(Nc4ccccc4)ccc3c2O)cc1C.Cc1cc(C)c(/N=N/c2c(S(=O)(=O)[O-])cc3cc(Nc4ccccc4)ccc3c2O)cc1C.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;tris(7-anilino-4-hydroxy-3-[(2,4,5-trimethylphenyl)diazenyl]naphthalene-2-sulfonate);tris(N-methyl-4-(methyldiazenyl)benzenesulfonamide)?
The InChIKey is JAIXEDIZWHXPDO-AZNAXKDFSA-K. The full InChI is InChI=1S/3C25H23N3O4S.3C8H11N3O2S.3Na/c3*1-15-11-17(3)22(12-16(15)2)27-28-24-23(33(30,31)32)14-18-13-20(9-10-21(18)25(24)29)26-19-7-5-4-6-8-19;3*1-9-11-7-3-5-8(6-4-7)14(12,13)10-2;;;/h3*4-14,26,29H,1-3H3,(H,30,31,32);3*3-6,10H,1-2H3;;;/q;;;;;;3*+1/p-3/b3*28-27+;3*11-9+;;;.
What are the key properties of trisodium;tris(7-anilino-4-hydroxy-3-[(2,4,5-trimethylphenyl)diazenyl]naphthalene-2-sulfonate);tris(N-methyl-4-(methyldiazenyl)benzenesulfonamide)?
trisodium;tris(7-anilino-4-hydroxy-3-[(2,4,5-trimethylphenyl)diazenyl]naphthalene-2-sulfonate);tris(N-methyl-4-(methyldiazenyl)benzenesulfonamide) has a molecular weight of 2090.36 g/mol, XLogP of 14.54, 24 rotatable bonds, 9 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;tris(7-anilino-4-hydroxy-3-[(2,4,5-trimethylphenyl)diazenyl]naphthalene-2-sulfonate);tris(N-methyl-4-(methyldiazenyl)benzenesulfonamide) is sourced from PubChem (CID 165006394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).