3-[[dimethylamino(dimethylazaniumylidene)methyl]-methylamino]propyl-trimethylazanium;bis(tetraphenylboranuide)

C60H70B2N4 — CID 139085235

About 3-[[dimethylamino(dimethylazaniumylidene)methyl]-methylamino]propyl-trimethylazanium;bis(tetraphenylboranuide)

3-[[dimethylamino(dimethylazaniumylidene)methyl]-methylamino]propyl-trimethylazanium;bis(tetraphenylboranuide) (PubChem CID 139085235) has the molecular formula C60H70B2N4 and a molecular weight of 868.87 g/mol. Its IUPAC name is 3-[[dimethylamino(dimethylazaniumylidene)methyl]-methylamino]propyl-trimethylazanium;bis(tetraphenylboranuide).

Molecular Properties

• Compound Name: 3-[[dimethylamino(dimethylazaniumylidene)methyl]-methylamino]propyl-trimethylazanium;bis(tetraphenylboranuide)
• PubChem CID: 139085235
• Molecular Formula: C60H70B2N4
• Molecular Weight: 868.87 g/mol
• Exact Mass: 868.58
• IUPAC Name: 3-[[dimethylamino(dimethylazaniumylidene)methyl]-methylamino]propyl-trimethylazanium;bis(tetraphenylboranuide)
• SMILES: CN(C)C(N(C)CCC[N+](C)(C)C)=[N+](C)C.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/2C24H20B.C12H30N4/c2*1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-13(2)12(14(3)4)15(5)10-9-11-16(6,7)8/h2*1-20H;9-11H2,1-8H3/q2*-1;+2
• InChIKey: YREFUXGZIBOEHF-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 9.49 Ų
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.87
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[dimethylamino(dimethylazaniumylidene)methyl]-methylamino]propyl-trimethylazanium;bis(tetraphenylboranuide)?

The IUPAC name of 3-[[dimethylamino(dimethylazaniumylidene)methyl]-methylamino]propyl-trimethylazanium;bis(tetraphenylboranuide) (CID 139085235) is 3-[[dimethylamino(dimethylazaniumylidene)methyl]-methylamino]propyl-trimethylazanium;bis(tetraphenylboranuide).

What is the SMILES notation for 3-[[dimethylamino(dimethylazaniumylidene)methyl]-methylamino]propyl-trimethylazanium;bis(tetraphenylboranuide)?

The canonical SMILES for 3-[[dimethylamino(dimethylazaniumylidene)methyl]-methylamino]propyl-trimethylazanium;bis(tetraphenylboranuide) is CN(C)C(N(C)CCC[N+](C)(C)C)=[N+](C)C.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 3-[[dimethylamino(dimethylazaniumylidene)methyl]-methylamino]propyl-trimethylazanium;bis(tetraphenylboranuide)?

The InChIKey is YREFUXGZIBOEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H20B.C12H30N4/c2*1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-13(2)12(14(3)4)15(5)10-9-11-16(6,7)8/h2*1-20H;9-11H2,1-8H3/q2*-1;+2.

What are the key properties of 3-[[dimethylamino(dimethylazaniumylidene)methyl]-methylamino]propyl-trimethylazanium;bis(tetraphenylboranuide)?

3-[[dimethylamino(dimethylazaniumylidene)methyl]-methylamino]propyl-trimethylazanium;bis(tetraphenylboranuide) has a molecular weight of 868.87 g/mol, XLogP of 6.33, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[dimethylamino(dimethylazaniumylidene)methyl]-methylamino]propyl-trimethylazanium;bis(tetraphenylboranuide) is sourced from PubChem (CID 139085235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).