5-[[2-[[3-tert-butyl-4-cyano-1-(1,3-thiazol-2-yl)pyrazol-5-yl]diazenyl]-5-[ethyl(4-sulfobutyl)amino]anilino]methoxy]benzene-1,3-disulfonic acid

C30H36N8O10S4 — CID 18335350

About 5-[[2-[[3-tert-butyl-4-cyano-1-(1,3-thiazol-2-yl)pyrazol-5-yl]diazenyl]-5-[ethyl(4-sulfobutyl)amino]anilino]methoxy]benzene-1,3-disulfonic acid

5-[[2-[[3-tert-butyl-4-cyano-1-(1,3-thiazol-2-yl)pyrazol-5-yl]diazenyl]-5-[ethyl(4-sulfobutyl)amino]anilino]methoxy]benzene-1,3-disulfonic acid (PubChem CID 18335350) has the molecular formula C30H36N8O10S4 and a molecular weight of 796.93 g/mol. Its IUPAC name is 5-[[2-[[3-tert-butyl-4-cyano-1-(1,3-thiazol-2-yl)pyrazol-5-yl]diazenyl]-5-[ethyl(4-sulfobutyl)amino]anilino]methoxy]benzene-1,3-disulfonic acid.

Molecular Properties

• Compound Name: 5-[[2-[[3-tert-butyl-4-cyano-1-(1,3-thiazol-2-yl)pyrazol-5-yl]diazenyl]-5-[ethyl(4-sulfobutyl)amino]anilino]methoxy]benzene-1,3-disulfonic acid
• PubChem CID: 18335350
• Molecular Formula: C30H36N8O10S4
• Molecular Weight: 796.93 g/mol
• Exact Mass: 796.14
• IUPAC Name: 5-[[2-[[3-tert-butyl-4-cyano-1-(1,3-thiazol-2-yl)pyrazol-5-yl]diazenyl]-5-[ethyl(4-sulfobutyl)amino]anilino]methoxy]benzene-1,3-disulfonic acid
• SMILES: CCN(CCCCS(=O)(=O)O)c1ccc(/N=N\c2c(C#N)c(C(C)(C)C)nn2-c2nccs2)c(NCOc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2)c1
• InChI: InChI=1S/C30H36N8O10S4/c1-5-37(11-6-7-13-50(39,40)41)20-8-9-25(34-35-28-24(18-31)27(30(2,3)4)36-38(28)29-32-10-12-49-29)26(14-20)33-19-48-21-15-22(51(42,43)44)17-23(16-21)52(45,46)47/h8-10,12,14-17,33H,5-7,11,13,19H2,1-4H3,(H,39,40,41)(H,42,43,44)(H,45,46,47)/b35-34-
• InChIKey: LDKXEKMLOAIYPL-KNWKATPGSA-N
• XLogP: 5.35
• TPSA: 266.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	796.93
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[[3-tert-butyl-4-cyano-1-(1,3-thiazol-2-yl)pyrazol-5-yl]diazenyl]-5-[ethyl(4-sulfobutyl)amino]anilino]methoxy]benzene-1,3-disulfonic acid?

The IUPAC name of 5-[[2-[[3-tert-butyl-4-cyano-1-(1,3-thiazol-2-yl)pyrazol-5-yl]diazenyl]-5-[ethyl(4-sulfobutyl)amino]anilino]methoxy]benzene-1,3-disulfonic acid (CID 18335350) is 5-[[2-[[3-tert-butyl-4-cyano-1-(1,3-thiazol-2-yl)pyrazol-5-yl]diazenyl]-5-[ethyl(4-sulfobutyl)amino]anilino]methoxy]benzene-1,3-disulfonic acid.

What is the SMILES notation for 5-[[2-[[3-tert-butyl-4-cyano-1-(1,3-thiazol-2-yl)pyrazol-5-yl]diazenyl]-5-[ethyl(4-sulfobutyl)amino]anilino]methoxy]benzene-1,3-disulfonic acid?

The canonical SMILES for 5-[[2-[[3-tert-butyl-4-cyano-1-(1,3-thiazol-2-yl)pyrazol-5-yl]diazenyl]-5-[ethyl(4-sulfobutyl)amino]anilino]methoxy]benzene-1,3-disulfonic acid is CCN(CCCCS(=O)(=O)O)c1ccc(/N=N\c2c(C#N)c(C(C)(C)C)nn2-c2nccs2)c(NCOc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2)c1.

What is the InChIKey of 5-[[2-[[3-tert-butyl-4-cyano-1-(1,3-thiazol-2-yl)pyrazol-5-yl]diazenyl]-5-[ethyl(4-sulfobutyl)amino]anilino]methoxy]benzene-1,3-disulfonic acid?

The InChIKey is LDKXEKMLOAIYPL-KNWKATPGSA-N. The full InChI is InChI=1S/C30H36N8O10S4/c1-5-37(11-6-7-13-50(39,40)41)20-8-9-25(34-35-28-24(18-31)27(30(2,3)4)36-38(28)29-32-10-12-49-29)26(14-20)33-19-48-21-15-22(51(42,43)44)17-23(16-21)52(45,46)47/h8-10,12,14-17,33H,5-7,11,13,19H2,1-4H3,(H,39,40,41)(H,42,43,44)(H,45,46,47)/b35-34-.

What are the key properties of 5-[[2-[[3-tert-butyl-4-cyano-1-(1,3-thiazol-2-yl)pyrazol-5-yl]diazenyl]-5-[ethyl(4-sulfobutyl)amino]anilino]methoxy]benzene-1,3-disulfonic acid?

5-[[2-[[3-tert-butyl-4-cyano-1-(1,3-thiazol-2-yl)pyrazol-5-yl]diazenyl]-5-[ethyl(4-sulfobutyl)amino]anilino]methoxy]benzene-1,3-disulfonic acid has a molecular weight of 796.93 g/mol, XLogP of 5.35, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[[3-tert-butyl-4-cyano-1-(1,3-thiazol-2-yl)pyrazol-5-yl]diazenyl]-5-[ethyl(4-sulfobutyl)amino]anilino]methoxy]benzene-1,3-disulfonic acid is sourced from PubChem (CID 18335350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).