N,N'-bis[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-2-methoxyphenyl]pentane-1,5-diamine

C27H38N12O2+2 — CID 121365192

About N,N'-bis[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-2-methoxyphenyl]pentane-1,5-diamine

N,N'-bis[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-2-methoxyphenyl]pentane-1,5-diamine (PubChem CID 121365192) has the molecular formula C27H38N12O2+2 and a molecular weight of 562.68 g/mol. Its IUPAC name is N,N'-bis[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-2-methoxyphenyl]pentane-1,5-diamine.

Molecular Properties

• Compound Name: N,N'-bis[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-2-methoxyphenyl]pentane-1,5-diamine
• PubChem CID: 121365192
• Molecular Formula: C27H38N12O2+2
• Molecular Weight: 562.68 g/mol
• Exact Mass: 562.32
• IUPAC Name: N,N'-bis[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-2-methoxyphenyl]pentane-1,5-diamine
• SMILES: COc1cc(/N=N/c2n(C)nc[n+]2C)ccc1NCCCCCNc1ccc(/N=N/c2n(C)nc[n+]2C)cc1OC
• InChI: InChI=1S/C27H36N12O2/c1-36-18-30-38(3)26(36)34-32-20-10-12-22(24(16-20)40-5)28-14-8-7-9-15-29-23-13-11-21(17-25(23)41-6)33-35-27-37(2)19-31-39(27)4/h10-13,16-19H,7-9,14-15H2,1-6H3/p+2
• InChIKey: DWFRIRHAKXRGER-UHFFFAOYSA-P
• XLogP: 4.34
• TPSA: 135.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.68
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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'}

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-methoxyphenyl]pentane-1,5-diamine?

The IUPAC name of N,N'-bis[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-2-methoxyphenyl]pentane-1,5-diamine (CID 121365192) is N,N'-bis[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-2-methoxyphenyl]pentane-1,5-diamine.

What is the SMILES notation for N,N'-bis[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-2-methoxyphenyl]pentane-1,5-diamine?

The canonical SMILES for N,N'-bis[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-2-methoxyphenyl]pentane-1,5-diamine is COc1cc(/N=N/c2n(C)nc[n+]2C)ccc1NCCCCCNc1ccc(/N=N/c2n(C)nc[n+]2C)cc1OC.

What is the InChIKey of N,N'-bis[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-2-methoxyphenyl]pentane-1,5-diamine?

The InChIKey is DWFRIRHAKXRGER-UHFFFAOYSA-P. The full InChI is InChI=1S/C27H36N12O2/c1-36-18-30-38(3)26(36)34-32-20-10-12-22(24(16-20)40-5)28-14-8-7-9-15-29-23-13-11-21(17-25(23)41-6)33-35-27-37(2)19-31-39(27)4/h10-13,16-19H,7-9,14-15H2,1-6H3/p+2.

What are the key properties of N,N'-bis[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-2-methoxyphenyl]pentane-1,5-diamine?

N,N'-bis[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-2-methoxyphenyl]pentane-1,5-diamine has a molecular weight of 562.68 g/mol, XLogP of 4.34, 14 rotatable bonds, 2 hydrogen bond donors, and 12 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-methoxyphenyl]pentane-1,5-diamine is sourced from PubChem (CID 121365192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).