disodium;2-[[2-[3-tert-butyl-4-cyano-5-[[5-cyano-4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-methylsulfonylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzene-1,4-disulfonate

C47H45N11Na2O10S5 — CID 20826276

About disodium;2-[[2-[3-tert-butyl-4-cyano-5-[[5-cyano-4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-methylsulfonylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzene-1,4-disulfonate

disodium;2-[[2-[3-tert-butyl-4-cyano-5-[[5-cyano-4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-methylsulfonylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzene-1,4-disulfonate (PubChem CID 20826276) has the molecular formula C47H45N11Na2O10S5 and a molecular weight of 1130.26 g/mol. Its IUPAC name is disodium;2-[[2-[3-tert-butyl-4-cyano-5-[[5-cyano-4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-methylsulfonylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzene-1,4-disulfonate.

Molecular Properties

• Compound Name: disodium;2-[[2-[3-tert-butyl-4-cyano-5-[[5-cyano-4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-methylsulfonylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzene-1,4-disulfonate
• PubChem CID: 20826276
• Molecular Formula: C47H45N11Na2O10S5
• Molecular Weight: 1130.26 g/mol
• Exact Mass: 1129.17
• IUPAC Name: disodium;2-[[2-[3-tert-butyl-4-cyano-5-[[5-cyano-4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-methylsulfonylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzene-1,4-disulfonate
• SMILES: Cc1cc(C)c(Nc2nc(N(c3c(C)cc(C)cc3C)S(C)(=O)=O)c(C#N)c(C)c2/N=N/c2c(C#N)c(C(C)(C)C)nn2-c2nc3ccc(S(=O)(=O)Nc4cc(S(=O)(=O)[O-])ccc4S(=O)(=O)[O-])cc3s2)c(C)c1.[Na+].[Na+]
• InChI: InChI=1S/C47H47N11O10S5.2Na/c1-24-16-26(3)39(27(4)17-24)51-43-40(30(7)33(22-48)44(52-43)58(70(11,59)60)41-28(5)18-25(2)19-29(41)6)53-54-45-34(23-49)42(47(8,9)10)55-57(45)46-50-35-14-12-31(21-37(35)69-46)71(61,62)56-36-20-32(72(63,64)65)13-15-38(36)73(66,67)68;;/h12-21,56H,1-11H3,(H,51,52)(H,63,64,65)(H,66,67,68);;/q;2*+1/p-2/b54-53+
• InChIKey: AXIPGTHYDCOTFX-LBCRJFMJSA-L
• XLogP: 2.95
• TPSA: 325.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1130.26
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

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'}

Frequently Asked Questions

What is the IUPAC name of disodium;2-[[2-[3-tert-butyl-4-cyano-5-[[5-cyano-4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-methylsulfonylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzene-1,4-disulfonate?

The IUPAC name of disodium;2-[[2-[3-tert-butyl-4-cyano-5-[[5-cyano-4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-methylsulfonylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzene-1,4-disulfonate (CID 20826276) is disodium;2-[[2-[3-tert-butyl-4-cyano-5-[[5-cyano-4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-methylsulfonylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzene-1,4-disulfonate.

What is the SMILES notation for disodium;2-[[2-[3-tert-butyl-4-cyano-5-[[5-cyano-4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-methylsulfonylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzene-1,4-disulfonate?

The canonical SMILES for disodium;2-[[2-[3-tert-butyl-4-cyano-5-[[5-cyano-4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-methylsulfonylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzene-1,4-disulfonate is Cc1cc(C)c(Nc2nc(N(c3c(C)cc(C)cc3C)S(C)(=O)=O)c(C#N)c(C)c2/N=N/c2c(C#N)c(C(C)(C)C)nn2-c2nc3ccc(S(=O)(=O)Nc4cc(S(=O)(=O)[O-])ccc4S(=O)(=O)[O-])cc3s2)c(C)c1.[Na+].[Na+].

What is the InChIKey of disodium;2-[[2-[3-tert-butyl-4-cyano-5-[[5-cyano-4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-methylsulfonylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzene-1,4-disulfonate?

The InChIKey is AXIPGTHYDCOTFX-LBCRJFMJSA-L. The full InChI is InChI=1S/C47H47N11O10S5.2Na/c1-24-16-26(3)39(27(4)17-24)51-43-40(30(7)33(22-48)44(52-43)58(70(11,59)60)41-28(5)18-25(2)19-29(41)6)53-54-45-34(23-49)42(47(8,9)10)55-57(45)46-50-35-14-12-31(21-37(35)69-46)71(61,62)56-36-20-32(72(63,64)65)13-15-38(36)73(66,67)68;;/h12-21,56H,1-11H3,(H,51,52)(H,63,64,65)(H,66,67,68);;/q;2*+1/p-2/b54-53+;;.

What are the key properties of disodium;2-[[2-[3-tert-butyl-4-cyano-5-[[5-cyano-4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-methylsulfonylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzene-1,4-disulfonate?

disodium;2-[[2-[3-tert-butyl-4-cyano-5-[[5-cyano-4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-methylsulfonylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzene-1,4-disulfonate has a molecular weight of 1130.26 g/mol, XLogP of 2.95, 13 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;2-[[2-[3-tert-butyl-4-cyano-5-[[5-cyano-4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-methylsulfonylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonylamino]benzene-1,4-disulfonate is sourced from PubChem (CID 20826276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).