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

C28H44N12+2 — CID 158727997

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

N,N'-bis[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]phenyl]-N,N'-dimethylbutane-1,4-diamine;methane (PubChem CID 158727997) has the molecular formula C28H44N12+2 and a molecular weight of 548.74 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'-dimethylbutane-1,4-diamine;methane.

Molecular Properties

• Compound Name: N,N'-bis[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]phenyl]-N,N'-dimethylbutane-1,4-diamine;methane
• PubChem CID: 158727997
• Molecular Formula: C28H44N12+2
• Molecular Weight: 548.74 g/mol
• Exact Mass: 548.38
• IUPAC Name: N,N'-bis[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]phenyl]-N,N'-dimethylbutane-1,4-diamine;methane
• SMILES: C.C.CN(CCCCN(C)c1ccc(/N=N/c2n(C)nc[n+]2C)cc1)c1ccc(/N=N/c2n(C)nc[n+]2C)cc1
• InChI: InChI=1S/C26H36N12.2CH4/c1-33(23-13-9-21(10-14-23)29-31-25-35(3)19-27-37(25)5)17-7-8-18-34(2)24-15-11-22(12-16-24)30-32-26-36(4)20-28-38(26)6;;/h9-16,19-20H,7-8,17-18H2,1-6H3;2*1H4/q+2
• InChIKey: IKTBMRIFFQKQHI-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 99.32 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.74
LogP ≤ 5	5.26
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': 'Aliphatic_long_chain', '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]phenyl]-N,N'-dimethylbutane-1,4-diamine;methane?

The IUPAC name of N,N'-bis[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]phenyl]-N,N'-dimethylbutane-1,4-diamine;methane (CID 158727997) is N,N'-bis[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]phenyl]-N,N'-dimethylbutane-1,4-diamine;methane.

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'-dimethylbutane-1,4-diamine;methane?

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

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

The InChIKey is IKTBMRIFFQKQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N12.2CH4/c1-33(23-13-9-21(10-14-23)29-31-25-35(3)19-27-37(25)5)17-7-8-18-34(2)24-15-11-22(12-16-24)30-32-26-36(4)20-28-38(26)6;;/h9-16,19-20H,7-8,17-18H2,1-6H3;2*1H4/q+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'-dimethylbutane-1,4-diamine;methane?

N,N'-bis[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]phenyl]-N,N'-dimethylbutane-1,4-diamine;methane has a molecular weight of 548.74 g/mol, XLogP of 5.26, 11 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]phenyl]-N,N'-dimethylbutane-1,4-diamine;methane is sourced from PubChem (CID 158727997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).