1-[4,6-bis[4-(dimethylamino)pyridin-1-ium-1-yl]-1,3,5-triazin-2-yl]-N,N-dimethylpyridin-1-ium-4-amine trichloride

C24H30Cl3N9 — CID 13350080

About 1-[4,6-bis[4-(dimethylamino)pyridin-1-ium-1-yl]-1,3,5-triazin-2-yl]-N,N-dimethylpyridin-1-ium-4-amine trichloride

1-[4,6-bis[4-(dimethylamino)pyridin-1-ium-1-yl]-1,3,5-triazin-2-yl]-N,N-dimethylpyridin-1-ium-4-amine trichloride (PubChem CID 13350080) has the molecular formula C24H30Cl3N9 and a molecular weight of 550.93 g/mol. Its IUPAC name is 1-[4,6-bis[4-(dimethylamino)pyridin-1-ium-1-yl]-1,3,5-triazin-2-yl]-N,N-dimethylpyridin-1-ium-4-amine trichloride.

Molecular Properties

• Compound Name: 1-[4,6-bis[4-(dimethylamino)pyridin-1-ium-1-yl]-1,3,5-triazin-2-yl]-N,N-dimethylpyridin-1-ium-4-amine trichloride
• PubChem CID: 13350080
• Molecular Formula: C24H30Cl3N9
• Molecular Weight: 550.93 g/mol
• Exact Mass: 549.17
• IUPAC Name: 1-[4,6-bis[4-(dimethylamino)pyridin-1-ium-1-yl]-1,3,5-triazin-2-yl]-N,N-dimethylpyridin-1-ium-4-amine trichloride
• SMILES: CN(C)c1cc[n+](-c2nc(-[n+]3ccc(N(C)C)cc3)nc(-[n+]3ccc(N(C)C)cc3)n2)cc1.[Cl-].[Cl-].[Cl-]
• InChI: InChI=1S/C24H30N9.3ClH/c1-28(2)19-7-13-31(14-8-19)22-25-23(32-15-9-20(10-16-32)29(3)4)27-24(26-22)33-17-11-21(12-18-33)30(5)6;;;/h7-18H,1-6H3;3*1H/q+3;;;/p-3
• InChIKey: HUXYSXIHJVUREX-UHFFFAOYSA-K
• XLogP: -8.09
• TPSA: 60.03 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.93
LogP ≤ 5	-8.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4,6-bis[4-(dimethylamino)pyridin-1-ium-1-yl]-1,3,5-triazin-2-yl]-N,N-dimethylpyridin-1-ium-4-amine trichloride?

The IUPAC name of 1-[4,6-bis[4-(dimethylamino)pyridin-1-ium-1-yl]-1,3,5-triazin-2-yl]-N,N-dimethylpyridin-1-ium-4-amine trichloride (CID 13350080) is 1-[4,6-bis[4-(dimethylamino)pyridin-1-ium-1-yl]-1,3,5-triazin-2-yl]-N,N-dimethylpyridin-1-ium-4-amine trichloride.

What is the SMILES notation for 1-[4,6-bis[4-(dimethylamino)pyridin-1-ium-1-yl]-1,3,5-triazin-2-yl]-N,N-dimethylpyridin-1-ium-4-amine trichloride?

The canonical SMILES for 1-[4,6-bis[4-(dimethylamino)pyridin-1-ium-1-yl]-1,3,5-triazin-2-yl]-N,N-dimethylpyridin-1-ium-4-amine trichloride is CN(C)c1cc[n+](-c2nc(-[n+]3ccc(N(C)C)cc3)nc(-[n+]3ccc(N(C)C)cc3)n2)cc1.[Cl-].[Cl-].[Cl-].

What is the InChIKey of 1-[4,6-bis[4-(dimethylamino)pyridin-1-ium-1-yl]-1,3,5-triazin-2-yl]-N,N-dimethylpyridin-1-ium-4-amine trichloride?

The InChIKey is HUXYSXIHJVUREX-UHFFFAOYSA-K. The full InChI is InChI=1S/C24H30N9.3ClH/c1-28(2)19-7-13-31(14-8-19)22-25-23(32-15-9-20(10-16-32)29(3)4)27-24(26-22)33-17-11-21(12-18-33)30(5)6;;;/h7-18H,1-6H3;3*1H/q+3;;;/p-3.

What are the key properties of 1-[4,6-bis[4-(dimethylamino)pyridin-1-ium-1-yl]-1,3,5-triazin-2-yl]-N,N-dimethylpyridin-1-ium-4-amine trichloride?

1-[4,6-bis[4-(dimethylamino)pyridin-1-ium-1-yl]-1,3,5-triazin-2-yl]-N,N-dimethylpyridin-1-ium-4-amine trichloride has a molecular weight of 550.93 g/mol, XLogP of -8.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4,6-bis[4-(dimethylamino)pyridin-1-ium-1-yl]-1,3,5-triazin-2-yl]-N,N-dimethylpyridin-1-ium-4-amine trichloride is sourced from PubChem (CID 13350080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).