pyridin-1-ium-3-ylmethyl-[2-(pyridin-1-ium-3-ylmethylazaniumyl)ethyl]azanium tetraperchlorate

C14H22Cl4N4O16 — CID 139199082

About pyridin-1-ium-3-ylmethyl-[2-(pyridin-1-ium-3-ylmethylazaniumyl)ethyl]azanium tetraperchlorate

pyridin-1-ium-3-ylmethyl-[2-(pyridin-1-ium-3-ylmethylazaniumyl)ethyl]azanium tetraperchlorate (PubChem CID 139199082) has the molecular formula C14H22Cl4N4O16 and a molecular weight of 644.15 g/mol. Its IUPAC name is pyridin-1-ium-3-ylmethyl-[2-(pyridin-1-ium-3-ylmethylazaniumyl)ethyl]azanium tetraperchlorate.

Molecular Properties

• Compound Name: pyridin-1-ium-3-ylmethyl-[2-(pyridin-1-ium-3-ylmethylazaniumyl)ethyl]azanium tetraperchlorate
• PubChem CID: 139199082
• Molecular Formula: C14H22Cl4N4O16
• Molecular Weight: 644.15 g/mol
• Exact Mass: 641.98
• IUPAC Name: pyridin-1-ium-3-ylmethyl-[2-(pyridin-1-ium-3-ylmethylazaniumyl)ethyl]azanium tetraperchlorate
• SMILES: [O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1c[nH+]cc(C[NH2+]CC[NH2+]Cc2ccc[nH+]c2)c1
• InChI: InChI=1S/C14H18N4.4ClHO4/c1-3-13(9-15-5-1)11-17-7-8-18-12-14-4-2-6-16-10-14;4*2-1(3,4)5/h1-6,9-10,17-18H,7-8,11-12H2;4*(H,2,3,4,5)
• InChIKey: HNPZMZPHBCQCJY-UHFFFAOYSA-N
• XLogP: -20.88
• TPSA: 430.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.15
LogP ≤ 5	-20.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of pyridin-1-ium-3-ylmethyl-[2-(pyridin-1-ium-3-ylmethylazaniumyl)ethyl]azanium tetraperchlorate?

The IUPAC name of pyridin-1-ium-3-ylmethyl-[2-(pyridin-1-ium-3-ylmethylazaniumyl)ethyl]azanium tetraperchlorate (CID 139199082) is pyridin-1-ium-3-ylmethyl-[2-(pyridin-1-ium-3-ylmethylazaniumyl)ethyl]azanium tetraperchlorate.

What is the SMILES notation for pyridin-1-ium-3-ylmethyl-[2-(pyridin-1-ium-3-ylmethylazaniumyl)ethyl]azanium tetraperchlorate?

The canonical SMILES for pyridin-1-ium-3-ylmethyl-[2-(pyridin-1-ium-3-ylmethylazaniumyl)ethyl]azanium tetraperchlorate is [O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1c[nH+]cc(C[NH2+]CC[NH2+]Cc2ccc[nH+]c2)c1.

What is the InChIKey of pyridin-1-ium-3-ylmethyl-[2-(pyridin-1-ium-3-ylmethylazaniumyl)ethyl]azanium tetraperchlorate?

The InChIKey is HNPZMZPHBCQCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4.4ClHO4/c1-3-13(9-15-5-1)11-17-7-8-18-12-14-4-2-6-16-10-14;4*2-1(3,4)5/h1-6,9-10,17-18H,7-8,11-12H2;4*(H,2,3,4,5).

What are the key properties of pyridin-1-ium-3-ylmethyl-[2-(pyridin-1-ium-3-ylmethylazaniumyl)ethyl]azanium tetraperchlorate?

pyridin-1-ium-3-ylmethyl-[2-(pyridin-1-ium-3-ylmethylazaniumyl)ethyl]azanium tetraperchlorate has a molecular weight of 644.15 g/mol, XLogP of -20.88, 7 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for pyridin-1-ium-3-ylmethyl-[2-(pyridin-1-ium-3-ylmethylazaniumyl)ethyl]azanium tetraperchlorate is sourced from PubChem (CID 139199082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).