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

C37H44N12O6S2 — CID 153430767

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

N,N'-bis[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]phenyl]propane-1,3-diamine;phenylmethanesulfonate (PubChem CID 153430767) has the molecular formula C37H44N12O6S2 and a molecular weight of 816.97 g/mol. Its IUPAC name is N,N'-bis[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]phenyl]propane-1,3-diamine;phenylmethanesulfonate.

Molecular Properties

• Compound Name: N,N'-bis[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]phenyl]propane-1,3-diamine;phenylmethanesulfonate
• PubChem CID: 153430767
• Molecular Formula: C37H44N12O6S2
• Molecular Weight: 816.97 g/mol
• Exact Mass: 816.29
• IUPAC Name: N,N'-bis[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]phenyl]propane-1,3-diamine;phenylmethanesulfonate
• SMILES: Cn1nc[n+](C)c1/N=N/c1ccc(NCCCNc2ccc(/N=N/c3n(C)nc[n+]3C)cc2)cc1.O=S(=O)([O-])Cc1ccccc1.O=S(=O)([O-])Cc1ccccc1
• InChI: InChI=1S/C23H28N12.2C7H8O3S/c1-32-16-26-34(3)22(32)30-28-20-10-6-18(7-11-20)24-14-5-15-25-19-8-12-21(13-9-19)29-31-23-33(2)17-27-35(23)4;2*8-11(9,10)6-7-4-2-1-3-5-7/h6-13,16-17H,5,14-15H2,1-4H3;2*1-5H,6H2,(H,8,9,10)
• InChIKey: GZVJKRXMKNXACY-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 231.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	816.97
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]phenyl]propane-1,3-diamine;phenylmethanesulfonate?

The IUPAC name of N,N'-bis[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]phenyl]propane-1,3-diamine;phenylmethanesulfonate (CID 153430767) is N,N'-bis[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]phenyl]propane-1,3-diamine;phenylmethanesulfonate.

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

The canonical SMILES for N,N'-bis[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]phenyl]propane-1,3-diamine;phenylmethanesulfonate is Cn1nc[n+](C)c1/N=N/c1ccc(NCCCNc2ccc(/N=N/c3n(C)nc[n+]3C)cc2)cc1.O=S(=O)([O-])Cc1ccccc1.O=S(=O)([O-])Cc1ccccc1.

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

The InChIKey is GZVJKRXMKNXACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N12.2C7H8O3S/c1-32-16-26-34(3)22(32)30-28-20-10-6-18(7-11-20)24-14-5-15-25-19-8-12-21(13-9-19)29-31-23-33(2)17-27-35(23)4;2*8-11(9,10)6-7-4-2-1-3-5-7/h6-13,16-17H,5,14-15H2,1-4H3;2*1-5H,6H2,(H,8,9,10).

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

N,N'-bis[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]phenyl]propane-1,3-diamine;phenylmethanesulfonate has a molecular weight of 816.97 g/mol, XLogP of 5.01, 14 rotatable bonds, 2 hydrogen bond donors, and 16 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]propane-1,3-diamine;phenylmethanesulfonate is sourced from PubChem (CID 153430767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).