9-[[4-[2-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]purin-6-amine bromide

C28H30BrN7 — CID 57391753

About 9-[[4-[2-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]purin-6-amine bromide

9-[[4-[2-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]purin-6-amine bromide (PubChem CID 57391753) has the molecular formula C28H30BrN7 and a molecular weight of 544.50 g/mol. Its IUPAC name is 9-[[4-[2-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]purin-6-amine bromide.

Molecular Properties

• Compound Name: 9-[[4-[2-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]purin-6-amine bromide
• PubChem CID: 57391753
• Molecular Formula: C28H30BrN7
• Molecular Weight: 544.50 g/mol
• Exact Mass: 543.17
• IUPAC Name: 9-[[4-[2-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]purin-6-amine bromide
• SMILES: CN(C)c1cc[n+](Cc2ccc(CCc3ccc(Cn4cnc5c(N)ncnc54)cc3)cc2)cc1.[Br-]
• InChI: InChI=1S/C28H30N7.BrH/c1-33(2)25-13-15-34(16-14-25)17-23-9-5-21(6-10-23)3-4-22-7-11-24(12-8-22)18-35-20-32-26-27(29)30-19-31-28(26)35;/h5-16,19-20H,3-4,17-18H2,1-2H3,(H2,29,30,31);1H/q+1;/p-1
• InChIKey: HPXDOZFOILIYQW-UHFFFAOYSA-M
• XLogP: 0.65
• TPSA: 76.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.50
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	1
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 9-[[4-[2-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]purin-6-amine bromide?

The IUPAC name of 9-[[4-[2-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]purin-6-amine bromide (CID 57391753) is 9-[[4-[2-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]purin-6-amine bromide.

What is the SMILES notation for 9-[[4-[2-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]purin-6-amine bromide?

The canonical SMILES for 9-[[4-[2-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]purin-6-amine bromide is CN(C)c1cc[n+](Cc2ccc(CCc3ccc(Cn4cnc5c(N)ncnc54)cc3)cc2)cc1.[Br-].

What is the InChIKey of 9-[[4-[2-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]purin-6-amine bromide?

The InChIKey is HPXDOZFOILIYQW-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H30N7.BrH/c1-33(2)25-13-15-34(16-14-25)17-23-9-5-21(6-10-23)3-4-22-7-11-24(12-8-22)18-35-20-32-26-27(29)30-19-31-28(26)35;/h5-16,19-20H,3-4,17-18H2,1-2H3,(H2,29,30,31);1H/q+1;/p-1.

What are the key properties of 9-[[4-[2-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]purin-6-amine bromide?

9-[[4-[2-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]purin-6-amine bromide has a molecular weight of 544.50 g/mol, XLogP of 0.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[[4-[2-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]purin-6-amine bromide is sourced from PubChem (CID 57391753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).