N,N'-bis[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]phenyl]-N,N'-dimethylpropane-1,3-diamine sulfate

C25H34N12O4S — CID 130422834

About N,N'-bis[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]phenyl]-N,N'-dimethylpropane-1,3-diamine sulfate

N,N'-bis[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]phenyl]-N,N'-dimethylpropane-1,3-diamine sulfate (PubChem CID 130422834) has the molecular formula C25H34N12O4S and a molecular weight of 598.69 g/mol. Its IUPAC name is N,N'-bis[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]phenyl]-N,N'-dimethylpropane-1,3-diamine sulfate.

Molecular Properties

• Compound Name: N,N'-bis[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]phenyl]-N,N'-dimethylpropane-1,3-diamine sulfate
• PubChem CID: 130422834
• Molecular Formula: C25H34N12O4S
• Molecular Weight: 598.69 g/mol
• Exact Mass: 598.25
• IUPAC Name: N,N'-bis[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]phenyl]-N,N'-dimethylpropane-1,3-diamine sulfate
• SMILES: CN(CCCN(C)c1ccc(/N=N/c2n(C)nc[n+]2C)cc1)c1ccc(/N=N/c2n(C)nc[n+]2C)cc1.O=S(=O)([O-])[O-]
• InChI: InChI=1S/C25H34N12.H2O4S/c1-32(22-12-8-20(9-13-22)28-30-24-34(3)18-26-36(24)5)16-7-17-33(2)23-14-10-21(11-15-23)29-31-25-35(4)19-27-37(25)6;1-5(2,3)4/h8-15,18-19H,7,16-17H2,1-6H3;(H2,1,2,3,4)/q+2;/p-2
• InChIKey: ICIQEYZBTHEBMK-UHFFFAOYSA-L
• XLogP: 2.26
• TPSA: 179.58 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.69
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', '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[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]phenyl]-N,N'-dimethylpropane-1,3-diamine sulfate?

The IUPAC name of N,N'-bis[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]phenyl]-N,N'-dimethylpropane-1,3-diamine sulfate (CID 130422834) is N,N'-bis[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]phenyl]-N,N'-dimethylpropane-1,3-diamine sulfate.

What is the SMILES notation for N,N'-bis[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]phenyl]-N,N'-dimethylpropane-1,3-diamine sulfate?

The canonical SMILES for N,N'-bis[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]phenyl]-N,N'-dimethylpropane-1,3-diamine sulfate is CN(CCCN(C)c1ccc(/N=N/c2n(C)nc[n+]2C)cc1)c1ccc(/N=N/c2n(C)nc[n+]2C)cc1.O=S(=O)([O-])[O-].

What is the InChIKey of N,N'-bis[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]phenyl]-N,N'-dimethylpropane-1,3-diamine sulfate?

The InChIKey is ICIQEYZBTHEBMK-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H34N12.H2O4S/c1-32(22-12-8-20(9-13-22)28-30-24-34(3)18-26-36(24)5)16-7-17-33(2)23-14-10-21(11-15-23)29-31-25-35(4)19-27-37(25)6;1-5(2,3)4/h8-15,18-19H,7,16-17H2,1-6H3;(H2,1,2,3,4)/q+2;/p-2.

What are the key properties of N,N'-bis[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]phenyl]-N,N'-dimethylpropane-1,3-diamine sulfate?

N,N'-bis[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]phenyl]-N,N'-dimethylpropane-1,3-diamine sulfate has a molecular weight of 598.69 g/mol, XLogP of 2.26, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-bis[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]phenyl]-N,N'-dimethylpropane-1,3-diamine sulfate is sourced from PubChem (CID 130422834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).