1-methyl-1-[6-(1-methylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium dihydroxide

C₁₆H₃₆N₂O₂ — CID 156717813

About 1-methyl-1-[6-(1-methylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium dihydroxide

1-methyl-1-[6-(1-methylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium dihydroxide (PubChem CID 156717813) has the molecular formula C₁₆H₃₆N₂O₂ and a molecular weight of 288.48 g/mol. Its IUPAC name is 1-methyl-1-[6-(1-methylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium dihydroxide.

Molecular Properties

• Compound Name: 1-methyl-1-[6-(1-methylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium dihydroxide
• PubChem CID: 156717813
• Molecular Formula: C₁₆H₃₆N₂O₂
• Molecular Weight: 288.48 g/mol
• Exact Mass: 288.28
• IUPAC Name: 1-methyl-1-[6-(1-methylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium dihydroxide
• SMILES: C[N+]1(CCCCCC[N+]2(C)CCCC2)CCCC1.[OH-].[OH-]
• InChI: InChI=1S/C16H34N2.2H2O/c1-17(13-7-8-14-17)11-5-3-4-6-12-18(2)15-9-10-16-18;;/h3-16H2,1-2H3;2*1H2/q+2;;/p-2
• InChIKey: DFGNEXKUSAXNJN-UHFFFAOYSA-L
• XLogP: 2.67
• TPSA: 60.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	288.48
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[6-(1-methylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium dihydroxide?

The IUPAC name of 1-methyl-1-[6-(1-methylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium dihydroxide (CID 156717813) is 1-methyl-1-[6-(1-methylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium dihydroxide.

What is the SMILES notation for 1-methyl-1-[6-(1-methylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium dihydroxide?

The canonical SMILES for 1-methyl-1-[6-(1-methylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium dihydroxide is C[N+]1(CCCCCC[N+]2(C)CCCC2)CCCC1.[OH-].[OH-].

What is the InChIKey of 1-methyl-1-[6-(1-methylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium dihydroxide?

The InChIKey is DFGNEXKUSAXNJN-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H34N2.2H2O/c1-17(13-7-8-14-17)11-5-3-4-6-12-18(2)15-9-10-16-18;;/h3-16H2,1-2H3;2*1H2/q+2;;/p-2.

What are the key properties of 1-methyl-1-[6-(1-methylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium dihydroxide?

1-methyl-1-[6-(1-methylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium dihydroxide has a molecular weight of 288.48 g/mol, XLogP of 2.67, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-1-[6-(1-methylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium dihydroxide is sourced from PubChem (CID 156717813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156717813 — identifiers, structure, computed properties (public domain)

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