N,N'-bis[2-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine;bis(2-methylbenzenesulfonate)

C39H44N8O6S4 — CID 145088107

About N,N'-bis[2-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine;bis(2-methylbenzenesulfonate)

N,N'-bis[2-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine;bis(2-methylbenzenesulfonate) (PubChem CID 145088107) has the molecular formula C39H44N8O6S4 and a molecular weight of 849.10 g/mol. Its IUPAC name is N,N'-bis[2-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine;bis(2-methylbenzenesulfonate).

Molecular Properties

• Compound Name: N,N'-bis[2-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine;bis(2-methylbenzenesulfonate)
• PubChem CID: 145088107
• Molecular Formula: C39H44N8O6S4
• Molecular Weight: 849.10 g/mol
• Exact Mass: 848.23
• IUPAC Name: N,N'-bis[2-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine;bis(2-methylbenzenesulfonate)
• SMILES: Cc1cc(/N=N/c2scc[n+]2C)ccc1NCCCNc1ccc(/N=N/c2scc[n+]2C)cc1C.Cc1ccccc1S(=O)(=O)[O-].Cc1ccccc1S(=O)(=O)[O-]
• InChI: InChI=1S/C25H28N8S2.2C7H8O3S/c1-18-16-20(28-30-24-32(3)12-14-34-24)6-8-22(18)26-10-5-11-27-23-9-7-21(17-19(23)2)29-31-25-33(4)13-15-35-25;2*1-6-4-2-3-5-7(6)11(8,9)10/h6-9,12-17H,5,10-11H2,1-4H3;2*2-5H,1H3,(H,8,9,10)
• InChIKey: FAVCSNYWASVNSO-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 195.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	849.10
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[2-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine;bis(2-methylbenzenesulfonate)?

The IUPAC name of N,N'-bis[2-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine;bis(2-methylbenzenesulfonate) (CID 145088107) is N,N'-bis[2-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine;bis(2-methylbenzenesulfonate).

What is the SMILES notation for N,N'-bis[2-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine;bis(2-methylbenzenesulfonate)?

The canonical SMILES for N,N'-bis[2-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine;bis(2-methylbenzenesulfonate) is Cc1cc(/N=N/c2scc[n+]2C)ccc1NCCCNc1ccc(/N=N/c2scc[n+]2C)cc1C.Cc1ccccc1S(=O)(=O)[O-].Cc1ccccc1S(=O)(=O)[O-].

What is the InChIKey of N,N'-bis[2-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine;bis(2-methylbenzenesulfonate)?

The InChIKey is FAVCSNYWASVNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8S2.2C7H8O3S/c1-18-16-20(28-30-24-32(3)12-14-34-24)6-8-22(18)26-10-5-11-27-23-9-7-21(17-19(23)2)29-31-25-33(4)13-15-35-25;2*1-6-4-2-3-5-7(6)11(8,9)10/h6-9,12-17H,5,10-11H2,1-4H3;2*2-5H,1H3,(H,8,9,10).

What are the key properties of N,N'-bis[2-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine;bis(2-methylbenzenesulfonate)?

N,N'-bis[2-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine;bis(2-methylbenzenesulfonate) has a molecular weight of 849.10 g/mol, XLogP of 8.62, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-bis[2-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine;bis(2-methylbenzenesulfonate) is sourced from PubChem (CID 145088107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).