trisodium;4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]-N-(3-carboxylatopropyl)anilino]butanoate

C30H30Cl2N7Na3O8S — CID 21351151

About trisodium;4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]-N-(3-carboxylatopropyl)anilino]butanoate

trisodium;4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]-N-(3-carboxylatopropyl)anilino]butanoate (PubChem CID 21351151) has the molecular formula C30H30Cl2N7Na3O8S and a molecular weight of 788.55 g/mol. Its IUPAC name is trisodium;4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]-N-(3-carboxylatopropyl)anilino]butanoate.

Molecular Properties

• Compound Name: trisodium;4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]-N-(3-carboxylatopropyl)anilino]butanoate
• PubChem CID: 21351151
• Molecular Formula: C30H30Cl2N7Na3O8S
• Molecular Weight: 788.55 g/mol
• Exact Mass: 787.09
• IUPAC Name: trisodium;4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]-N-(3-carboxylatopropyl)anilino]butanoate
• SMILES: CC(=O)Nc1cc(N(CCCC(=O)[O-])CCCC(=O)[O-])ccc1/N=N/c1c(C#N)c(C(C)(C)C)nn1-c1c(Cl)cc(S(=O)(=O)[O-])cc1Cl.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C30H33Cl2N7O8S.3Na/c1-17(40)34-24-13-18(38(11-5-7-25(41)42)12-6-8-26(43)44)9-10-23(24)35-36-29-20(16-33)28(30(2,3)4)37-39(29)27-21(31)14-19(15-22(27)32)48(45,46)47;;;/h9-10,13-15H,5-8,11-12H2,1-4H3,(H,34,40)(H,41,42)(H,43,44)(H,45,46,47);;;/q;3*+1/p-3/b36-35+
• InChIKey: NOADEMQTHQIUAT-ZRCOUJIOSA-K
• XLogP: -5.50
• TPSA: 236.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.55
LogP ≤ 5	-5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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 trisodium;4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]-N-(3-carboxylatopropyl)anilino]butanoate?

The IUPAC name of trisodium;4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]-N-(3-carboxylatopropyl)anilino]butanoate (CID 21351151) is trisodium;4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]-N-(3-carboxylatopropyl)anilino]butanoate.

What is the SMILES notation for trisodium;4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]-N-(3-carboxylatopropyl)anilino]butanoate?

The canonical SMILES for trisodium;4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]-N-(3-carboxylatopropyl)anilino]butanoate is CC(=O)Nc1cc(N(CCCC(=O)[O-])CCCC(=O)[O-])ccc1/N=N/c1c(C#N)c(C(C)(C)C)nn1-c1c(Cl)cc(S(=O)(=O)[O-])cc1Cl.[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]-N-(3-carboxylatopropyl)anilino]butanoate?

The InChIKey is NOADEMQTHQIUAT-ZRCOUJIOSA-K. The full InChI is InChI=1S/C30H33Cl2N7O8S.3Na/c1-17(40)34-24-13-18(38(11-5-7-25(41)42)12-6-8-26(43)44)9-10-23(24)35-36-29-20(16-33)28(30(2,3)4)37-39(29)27-21(31)14-19(15-22(27)32)48(45,46)47;;;/h9-10,13-15H,5-8,11-12H2,1-4H3,(H,34,40)(H,41,42)(H,43,44)(H,45,46,47);;;/q;3*+1/p-3/b36-35+;;;.

What are the key properties of trisodium;4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]-N-(3-carboxylatopropyl)anilino]butanoate?

trisodium;4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]-N-(3-carboxylatopropyl)anilino]butanoate has a molecular weight of 788.55 g/mol, XLogP of -5.50, 14 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]-N-(3-carboxylatopropyl)anilino]butanoate is sourced from PubChem (CID 21351151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).