1-[[(1R,2R)-2-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]cyclopropyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide

C19H28Br2N4 — CID 54583536

About 1-[[(1R,2R)-2-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]cyclopropyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide

1-[[(1R,2R)-2-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]cyclopropyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide (PubChem CID 54583536) has the molecular formula C19H28Br2N4 and a molecular weight of 472.27 g/mol. Its IUPAC name is 1-[[(1R,2R)-2-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]cyclopropyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide.

Molecular Properties

• Compound Name: 1-[[(1R,2R)-2-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]cyclopropyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide
• PubChem CID: 54583536
• Molecular Formula: C19H28Br2N4
• Molecular Weight: 472.27 g/mol
• Exact Mass: 470.07
• IUPAC Name: 1-[[(1R,2R)-2-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]cyclopropyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide
• SMILES: CN(C)c1cc[n+](C[C@@H]2C[C@H]2C[n+]2ccc(N(C)C)cc2)cc1.[Br-].[Br-]
• InChI: InChI=1S/C19H28N4.2BrH/c1-20(2)18-5-9-22(10-6-18)14-16-13-17(16)15-23-11-7-19(8-12-23)21(3)4;;/h5-12,16-17H,13-15H2,1-4H3;2*1H/q+2;;/p-2/t16-,17-;;/m0../s1
• InChIKey: WPTYVKMHRJGDCE-SZKOKKDDSA-L
• XLogP: -4.26
• TPSA: 14.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.27
LogP ≤ 5	-4.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,2R)-2-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]cyclopropyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide?

The IUPAC name of 1-[[(1R,2R)-2-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]cyclopropyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide (CID 54583536) is 1-[[(1R,2R)-2-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]cyclopropyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide.

What is the SMILES notation for 1-[[(1R,2R)-2-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]cyclopropyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide?

The canonical SMILES for 1-[[(1R,2R)-2-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]cyclopropyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide is CN(C)c1cc[n+](C[C@@H]2C[C@H]2C[n+]2ccc(N(C)C)cc2)cc1.[Br-].[Br-].

What is the InChIKey of 1-[[(1R,2R)-2-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]cyclopropyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide?

The InChIKey is WPTYVKMHRJGDCE-SZKOKKDDSA-L. The full InChI is InChI=1S/C19H28N4.2BrH/c1-20(2)18-5-9-22(10-6-18)14-16-13-17(16)15-23-11-7-19(8-12-23)21(3)4;;/h5-12,16-17H,13-15H2,1-4H3;2*1H/q+2;;/p-2/t16-,17-;;/m0../s1.

What are the key properties of 1-[[(1R,2R)-2-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]cyclopropyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide?

1-[[(1R,2R)-2-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]cyclopropyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide has a molecular weight of 472.27 g/mol, XLogP of -4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(1R,2R)-2-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]cyclopropyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide is sourced from PubChem (CID 54583536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).