1-methyl-4-[1-[3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium tetraperchlorate

C25H28Cl4N4O16 — CID 13234747

About 1-methyl-4-[1-[3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium tetraperchlorate

1-methyl-4-[1-[3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium tetraperchlorate (PubChem CID 13234747) has the molecular formula C25H28Cl4N4O16 and a molecular weight of 782.32 g/mol. Its IUPAC name is 1-methyl-4-[1-[3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium tetraperchlorate.

Molecular Properties

• Compound Name: 1-methyl-4-[1-[3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium tetraperchlorate
• PubChem CID: 13234747
• Molecular Formula: C25H28Cl4N4O16
• Molecular Weight: 782.32 g/mol
• Exact Mass: 780.03
• IUPAC Name: 1-methyl-4-[1-[3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium tetraperchlorate
• SMILES: C[n+]1ccc(-c2cc[n+](CCC[n+]3ccc(-c4cc[n+](C)cc4)cc3)cc2)cc1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
• InChI: InChI=1S/C25H28N4.4ClHO4/c1-26-14-4-22(5-15-26)24-8-18-28(19-9-24)12-3-13-29-20-10-25(11-21-29)23-6-16-27(2)17-7-23;4*2-1(3,4)5/h4-11,14-21H,3,12-13H2,1-2H3;4*(H,2,3,4,5)/q+4;;;;/p-4
• InChIKey: CTIMLVJANMOVPT-UHFFFAOYSA-J
• XLogP: -16.69
• TPSA: 384.48 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.32
LogP ≤ 5	-16.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[1-[3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium tetraperchlorate?

The IUPAC name of 1-methyl-4-[1-[3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium tetraperchlorate (CID 13234747) is 1-methyl-4-[1-[3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium tetraperchlorate.

What is the SMILES notation for 1-methyl-4-[1-[3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium tetraperchlorate?

The canonical SMILES for 1-methyl-4-[1-[3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium tetraperchlorate is C[n+]1ccc(-c2cc[n+](CCC[n+]3ccc(-c4cc[n+](C)cc4)cc3)cc2)cc1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].

What is the InChIKey of 1-methyl-4-[1-[3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium tetraperchlorate?

The InChIKey is CTIMLVJANMOVPT-UHFFFAOYSA-J. The full InChI is InChI=1S/C25H28N4.4ClHO4/c1-26-14-4-22(5-15-26)24-8-18-28(19-9-24)12-3-13-29-20-10-25(11-21-29)23-6-16-27(2)17-7-23;4*2-1(3,4)5/h4-11,14-21H,3,12-13H2,1-2H3;4*(H,2,3,4,5)/q+4;;;;/p-4.

What are the key properties of 1-methyl-4-[1-[3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium tetraperchlorate?

1-methyl-4-[1-[3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium tetraperchlorate has a molecular weight of 782.32 g/mol, XLogP of -16.69, 6 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-4-[1-[3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium tetraperchlorate is sourced from PubChem (CID 13234747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).