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

C27H38N12+2 — CID 121365173

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

N,N'-bis[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-2-methylphenyl]-N,N'-dimethylpropane-1,3-diamine (PubChem CID 121365173) has the molecular formula C27H38N12+2 and a molecular weight of 530.69 g/mol. Its IUPAC name is N,N'-bis[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-2-methylphenyl]-N,N'-dimethylpropane-1,3-diamine.

Molecular Properties

• Compound Name: N,N'-bis[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-2-methylphenyl]-N,N'-dimethylpropane-1,3-diamine
• PubChem CID: 121365173
• Molecular Formula: C27H38N12+2
• Molecular Weight: 530.69 g/mol
• Exact Mass: 530.33
• IUPAC Name: N,N'-bis[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-2-methylphenyl]-N,N'-dimethylpropane-1,3-diamine
• SMILES: Cc1cc(/N=N/c2n(C)nc[n+]2C)ccc1N(C)CCCN(C)c1ccc(/N=N/c2n(C)nc[n+]2C)cc1C
• InChI: InChI=1S/C27H38N12/c1-20-16-22(30-32-26-36(5)18-28-38(26)7)10-12-24(20)34(3)14-9-15-35(4)25-13-11-23(17-21(25)2)31-33-27-37(6)19-29-39(27)8/h10-13,16-19H,9,14-15H2,1-8H3/q+2
• InChIKey: UBPKQCGWEPNDJR-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 99.32 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.69
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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'}

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]-2-methylphenyl]-N,N'-dimethylpropane-1,3-diamine?

The IUPAC name of N,N'-bis[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-2-methylphenyl]-N,N'-dimethylpropane-1,3-diamine (CID 121365173) is N,N'-bis[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-2-methylphenyl]-N,N'-dimethylpropane-1,3-diamine.

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

The canonical SMILES for N,N'-bis[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-2-methylphenyl]-N,N'-dimethylpropane-1,3-diamine is Cc1cc(/N=N/c2n(C)nc[n+]2C)ccc1N(C)CCCN(C)c1ccc(/N=N/c2n(C)nc[n+]2C)cc1C.

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

The InChIKey is UBPKQCGWEPNDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N12/c1-20-16-22(30-32-26-36(5)18-28-38(26)7)10-12-24(20)34(3)14-9-15-35(4)25-13-11-23(17-21(25)2)31-33-27-37(6)19-29-39(27)8/h10-13,16-19H,9,14-15H2,1-8H3/q+2.

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

N,N'-bis[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-2-methylphenyl]-N,N'-dimethylpropane-1,3-diamine has a molecular weight of 530.69 g/mol, XLogP of 4.21, 10 rotatable bonds, 0 hydrogen bond donors, and 10 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]-2-methylphenyl]-N,N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 121365173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).