1-N,4-N-dimethyl-1-N,4-N-bis[2-[2-(phenyldiazenyl)pyridin-1-ium-1-yl]ethyl]benzene-1,4-dicarboxamide;tungsten

C36H34N8O2W2 — CID 58671740

About 1-N,4-N-dimethyl-1-N,4-N-bis[2-[2-(phenyldiazenyl)pyridin-1-ium-1-yl]ethyl]benzene-1,4-dicarboxamide;tungsten

1-N,4-N-dimethyl-1-N,4-N-bis[2-[2-(phenyldiazenyl)pyridin-1-ium-1-yl]ethyl]benzene-1,4-dicarboxamide;tungsten (PubChem CID 58671740) has the molecular formula C36H34N8O2W2 and a molecular weight of 978.40 g/mol. Its IUPAC name is 1-N,4-N-dimethyl-1-N,4-N-bis[2-[2-(phenyldiazenyl)pyridin-1-ium-1-yl]ethyl]benzene-1,4-dicarboxamide;tungsten.

Molecular Properties

• Compound Name: 1-N,4-N-dimethyl-1-N,4-N-bis[2-[2-(phenyldiazenyl)pyridin-1-ium-1-yl]ethyl]benzene-1,4-dicarboxamide;tungsten
• PubChem CID: 58671740
• Molecular Formula: C36H34N8O2W2
• Molecular Weight: 978.40 g/mol
• Exact Mass: 978.18
• IUPAC Name: 1-N,4-N-dimethyl-1-N,4-N-bis[2-[2-(phenyldiazenyl)pyridin-1-ium-1-yl]ethyl]benzene-1,4-dicarboxamide;tungsten
• SMILES: CN(CC[n+]1ccccc1/N=N/c1cc[c-]cc1)C(=O)c1ccc(C(=O)N(C)CC[n+]2ccccc2/N=N/c2cc[c-]cc2)cc1.[W].[W]
• InChI: InChI=1S/C36H34N8O2.2W/c1-41(25-27-43-23-11-9-17-33(43)39-37-31-13-5-3-6-14-31)35(45)29-19-21-30(22-20-29)36(46)42(2)26-28-44-24-12-10-18-34(44)40-38-32-15-7-4-8-16-32;;/h5-24H,25-28H2,1-2H3
• InChIKey: WPZOKOYFLLYAGH-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 97.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	978.40
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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 1-N,4-N-dimethyl-1-N,4-N-bis[2-[2-(phenyldiazenyl)pyridin-1-ium-1-yl]ethyl]benzene-1,4-dicarboxamide;tungsten?

The IUPAC name of 1-N,4-N-dimethyl-1-N,4-N-bis[2-[2-(phenyldiazenyl)pyridin-1-ium-1-yl]ethyl]benzene-1,4-dicarboxamide;tungsten (CID 58671740) is 1-N,4-N-dimethyl-1-N,4-N-bis[2-[2-(phenyldiazenyl)pyridin-1-ium-1-yl]ethyl]benzene-1,4-dicarboxamide;tungsten.

What is the SMILES notation for 1-N,4-N-dimethyl-1-N,4-N-bis[2-[2-(phenyldiazenyl)pyridin-1-ium-1-yl]ethyl]benzene-1,4-dicarboxamide;tungsten?

The canonical SMILES for 1-N,4-N-dimethyl-1-N,4-N-bis[2-[2-(phenyldiazenyl)pyridin-1-ium-1-yl]ethyl]benzene-1,4-dicarboxamide;tungsten is CN(CC[n+]1ccccc1/N=N/c1cc[c-]cc1)C(=O)c1ccc(C(=O)N(C)CC[n+]2ccccc2/N=N/c2cc[c-]cc2)cc1.[W].[W].

What is the InChIKey of 1-N,4-N-dimethyl-1-N,4-N-bis[2-[2-(phenyldiazenyl)pyridin-1-ium-1-yl]ethyl]benzene-1,4-dicarboxamide;tungsten?

The InChIKey is WPZOKOYFLLYAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N8O2.2W/c1-41(25-27-43-23-11-9-17-33(43)39-37-31-13-5-3-6-14-31)35(45)29-19-21-30(22-20-29)36(46)42(2)26-28-44-24-12-10-18-34(44)40-38-32-15-7-4-8-16-32;;/h5-24H,25-28H2,1-2H3;;.

What are the key properties of 1-N,4-N-dimethyl-1-N,4-N-bis[2-[2-(phenyldiazenyl)pyridin-1-ium-1-yl]ethyl]benzene-1,4-dicarboxamide;tungsten?

1-N,4-N-dimethyl-1-N,4-N-bis[2-[2-(phenyldiazenyl)pyridin-1-ium-1-yl]ethyl]benzene-1,4-dicarboxamide;tungsten has a molecular weight of 978.40 g/mol, XLogP of 6.23, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,4-N-dimethyl-1-N,4-N-bis[2-[2-(phenyldiazenyl)pyridin-1-ium-1-yl]ethyl]benzene-1,4-dicarboxamide;tungsten is sourced from PubChem (CID 58671740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).