trisodium;2-[3-tert-butyl-4-cyano-5-[[5-cyano-4-methyl-2,6-bis(2,4,6-trimethyl-3-sulfonatoanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonate

C40H37N10Na3O9S4 — CID 20826308

IUPACtrisodium;2-[3-tert-butyl-4-cyano-5-[[5-cyano-4-methyl-2,6-bis(2,4,6-trimethyl-3-sulfonatoanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonate
SMILESCc1cc(C)c(S(=O)(=O)[O-])c(C)c1Nc1nc(Nc2c(C)cc(C)c(S(=O)(=O)[O-])c2C)c(/N=N/c2c(C#N)c(C(C)(C)C)nn2-c2nc3ccc(S(=O)(=O)[O-])cc3s2)c(C)c1C#N.[Na+].[Na+].[Na+]
InChIInChI=1S/C40H40N10O9S4.3Na/c1-18-13-20(3)33(62(54,55)56)23(6)30(18)44-36-26(16-41)22(5)32(37(46-36)45-31-19(2)14-21(4)34(24(31)7)63(57,58)59)47-48-38-27(17-42)35(40(8,9)10)49-50(38)39-43-28-12-11-25(61(51,52)53)15-29(28)60-39;;;/h11-15H,1-10H3,(H2,44,45,46)(H,51,52,53)(H,54,55,56)(H,57,58,59);;;/q;3*+1/p-3/b48-47+;;;
InChIKeyQXOFXOVIFAYNOB-WYFPCGBXSA-K
MW999.03 g/mol
LogP-1.30
Rot. Bonds10

About trisodium;2-[3-tert-butyl-4-cyano-5-[[5-cyano-4-methyl-2,6-bis(2,4,6-trimethyl-3-sulfonatoanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonate

trisodium;2-[3-tert-butyl-4-cyano-5-[[5-cyano-4-methyl-2,6-bis(2,4,6-trimethyl-3-sulfonatoanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonate (PubChem CID 20826308) has the molecular formula C40H37N10Na3O9S4 and a molecular weight of 999.03 g/mol. Its IUPAC name is trisodium;2-[3-tert-butyl-4-cyano-5-[[5-cyano-4-methyl-2,6-bis(2,4,6-trimethyl-3-sulfonatoanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonate.

Molecular Properties

Compound Nametrisodium;2-[3-tert-butyl-4-cyano-5-[[5-cyano-4-methyl-2,6-bis(2,4,6-trimethyl-3-sulfonatoanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonate
PubChem CID20826308
Molecular FormulaC40H37N10Na3O9S4
Molecular Weight999.03 g/mol
Exact Mass998.13
IUPAC Nametrisodium;2-[3-tert-butyl-4-cyano-5-[[5-cyano-4-methyl-2,6-bis(2,4,6-trimethyl-3-sulfonatoanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonate
SMILESCc1cc(C)c(S(=O)(=O)[O-])c(C)c1Nc1nc(Nc2c(C)cc(C)c(S(=O)(=O)[O-])c2C)c(/N=N/c2c(C#N)c(C(C)(C)C)nn2-c2nc3ccc(S(=O)(=O)[O-])cc3s2)c(C)c1C#N.[Na+].[Na+].[Na+]
InChIInChI=1S/C40H40N10O9S4.3Na/c1-18-13-20(3)33(62(54,55)56)23(6)30(18)44-36-26(16-41)22(5)32(37(46-36)45-31-19(2)14-21(4)34(24(31)7)63(57,58)59)47-48-38-27(17-42)35(40(8,9)10)49-50(38)39-43-28-12-11-25(61(51,52)53)15-29(28)60-39;;;/h11-15H,1-10H3,(H2,44,45,46)(H,51,52,53)(H,54,55,56)(H,57,58,59);;;/q;3*+1/p-3/b48-47+;;;
InChIKeyQXOFXOVIFAYNOB-WYFPCGBXSA-K
XLogP-1.30
TPSA311.56 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500999.03
LogP ≤ 5-1.30
H-Bond Donors ≤ 52
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trisodium;2-[3-tert-butyl-4-cyano-5-[[5-cyano-4-methyl-2,6-bis(2,4,6-trimethyl-3-sulfonatoanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonate?
The IUPAC name of trisodium;2-[3-tert-butyl-4-cyano-5-[[5-cyano-4-methyl-2,6-bis(2,4,6-trimethyl-3-sulfonatoanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonate (CID 20826308) is trisodium;2-[3-tert-butyl-4-cyano-5-[[5-cyano-4-methyl-2,6-bis(2,4,6-trimethyl-3-sulfonatoanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonate.
What is the SMILES notation for trisodium;2-[3-tert-butyl-4-cyano-5-[[5-cyano-4-methyl-2,6-bis(2,4,6-trimethyl-3-sulfonatoanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonate?
The canonical SMILES for trisodium;2-[3-tert-butyl-4-cyano-5-[[5-cyano-4-methyl-2,6-bis(2,4,6-trimethyl-3-sulfonatoanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonate is Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1Nc1nc(Nc2c(C)cc(C)c(S(=O)(=O)[O-])c2C)c(/N=N/c2c(C#N)c(C(C)(C)C)nn2-c2nc3ccc(S(=O)(=O)[O-])cc3s2)c(C)c1C#N.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;2-[3-tert-butyl-4-cyano-5-[[5-cyano-4-methyl-2,6-bis(2,4,6-trimethyl-3-sulfonatoanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonate?
The InChIKey is QXOFXOVIFAYNOB-WYFPCGBXSA-K. The full InChI is InChI=1S/C40H40N10O9S4.3Na/c1-18-13-20(3)33(62(54,55)56)23(6)30(18)44-36-26(16-41)22(5)32(37(46-36)45-31-19(2)14-21(4)34(24(31)7)63(57,58)59)47-48-38-27(17-42)35(40(8,9)10)49-50(38)39-43-28-12-11-25(61(51,52)53)15-29(28)60-39;;;/h11-15H,1-10H3,(H2,44,45,46)(H,51,52,53)(H,54,55,56)(H,57,58,59);;;/q;3*+1/p-3/b48-47+;;;.
What are the key properties of trisodium;2-[3-tert-butyl-4-cyano-5-[[5-cyano-4-methyl-2,6-bis(2,4,6-trimethyl-3-sulfonatoanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonate?
trisodium;2-[3-tert-butyl-4-cyano-5-[[5-cyano-4-methyl-2,6-bis(2,4,6-trimethyl-3-sulfonatoanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonate has a molecular weight of 999.03 g/mol, XLogP of -1.30, 10 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;2-[3-tert-butyl-4-cyano-5-[[5-cyano-4-methyl-2,6-bis(2,4,6-trimethyl-3-sulfonatoanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonate is sourced from PubChem (CID 20826308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).