1,3-dimethylimidazol-1-ium;1,4-dimethylpyridin-1-ium;2-[methyl-(1-methylpyridin-1-ium-4-yl)amino]ethanol;1-methyl-4-propan-2-ylpyridin-1-ium;3-(1-methylpyridin-1-ium-4-yl)propan-1-ol;1-methyl-4-pyrrolidin-1-ylpyridin-1-ium;N,N,1-trimethylpyridin-1-ium-4-amine

C57H90N11O2+7 — CID 161088140

About 1,3-dimethylimidazol-1-ium;1,4-dimethylpyridin-1-ium;2-[methyl-(1-methylpyridin-1-ium-4-yl)amino]ethanol;1-methyl-4-propan-2-ylpyridin-1-ium;3-(1-methylpyridin-1-ium-4-yl)propan-1-ol;1-methyl-4-pyrrolidin-1-ylpyridin-1-ium;N,N,1-trimethylpyridin-1-ium-4-amine

1,3-dimethylimidazol-1-ium;1,4-dimethylpyridin-1-ium;2-[methyl-(1-methylpyridin-1-ium-4-yl)amino]ethanol;1-methyl-4-propan-2-ylpyridin-1-ium;3-(1-methylpyridin-1-ium-4-yl)propan-1-ol;1-methyl-4-pyrrolidin-1-ylpyridin-1-ium;N,N,1-trimethylpyridin-1-ium-4-amine (PubChem CID 161088140) has the molecular formula C57H90N11O2+7 and a molecular weight of 961.42 g/mol. Its IUPAC name is 1,3-dimethylimidazol-1-ium;1,4-dimethylpyridin-1-ium;2-[methyl-(1-methylpyridin-1-ium-4-yl)amino]ethanol;1-methyl-4-propan-2-ylpyridin-1-ium;3-(1-methylpyridin-1-ium-4-yl)propan-1-ol;1-methyl-4-pyrrolidin-1-ylpyridin-1-ium;N,N,1-trimethylpyridin-1-ium-4-amine.

Molecular Properties

• Compound Name: 1,3-dimethylimidazol-1-ium;1,4-dimethylpyridin-1-ium;2-[methyl-(1-methylpyridin-1-ium-4-yl)amino]ethanol;1-methyl-4-propan-2-ylpyridin-1-ium;3-(1-methylpyridin-1-ium-4-yl)propan-1-ol;1-methyl-4-pyrrolidin-1-ylpyridin-1-ium;N,N,1-trimethylpyridin-1-ium-4-amine
• PubChem CID: 161088140
• Molecular Formula: C57H90N11O2+7
• Molecular Weight: 961.42 g/mol
• Exact Mass: 960.72
• IUPAC Name: 1,3-dimethylimidazol-1-ium;1,4-dimethylpyridin-1-ium;2-[methyl-(1-methylpyridin-1-ium-4-yl)amino]ethanol;1-methyl-4-propan-2-ylpyridin-1-ium;3-(1-methylpyridin-1-ium-4-yl)propan-1-ol;1-methyl-4-pyrrolidin-1-ylpyridin-1-ium;N,N,1-trimethylpyridin-1-ium-4-amine
• SMILES: CC(C)c1cc[n+](C)cc1.CN(C)c1cc[n+](C)cc1.CN(CCO)c1cc[n+](C)cc1.C[n+]1ccc(CCCO)cc1.C[n+]1ccc(N2CCCC2)cc1.Cc1cc[n+](C)cc1.Cn1cc[n+](C)c1
• InChI: InChI=1S/C10H15N2.C9H15N2O.C9H14NO.C9H14N.C8H13N2.C7H10N.C5H9N2/c1-11-8-4-10(5-9-11)12-6-2-3-7-12;1-10-5-3-9(4-6-10)11(2)7-8-12;1-10-6-4-9(5-7-10)3-2-8-11;1-8(2)9-4-6-10(3)7-5-9;1-9(2)8-4-6-10(3)7-5-8;1-7-3-5-8(2)6-4-7;1-6-3-4-7(2)5-6/h4-5,8-9H,2-3,6-7H2,1H3;3-6,12H,7-8H2,1-2H3;4-7,11H,2-3,8H2,1H3;4-8H,1-3H3;4-7H,1-3H3;3-6H,1-2H3;3-5H,1-2H3/q7*+1
• InChIKey: UGULUGFLABICAK-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 82.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	961.42
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
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 1,3-dimethylimidazol-1-ium;1,4-dimethylpyridin-1-ium;2-[methyl-(1-methylpyridin-1-ium-4-yl)amino]ethanol;1-methyl-4-propan-2-ylpyridin-1-ium;3-(1-methylpyridin-1-ium-4-yl)propan-1-ol;1-methyl-4-pyrrolidin-1-ylpyridin-1-ium;N,N,1-trimethylpyridin-1-ium-4-amine?

The IUPAC name of 1,3-dimethylimidazol-1-ium;1,4-dimethylpyridin-1-ium;2-[methyl-(1-methylpyridin-1-ium-4-yl)amino]ethanol;1-methyl-4-propan-2-ylpyridin-1-ium;3-(1-methylpyridin-1-ium-4-yl)propan-1-ol;1-methyl-4-pyrrolidin-1-ylpyridin-1-ium;N,N,1-trimethylpyridin-1-ium-4-amine (CID 161088140) is 1,3-dimethylimidazol-1-ium;1,4-dimethylpyridin-1-ium;2-[methyl-(1-methylpyridin-1-ium-4-yl)amino]ethanol;1-methyl-4-propan-2-ylpyridin-1-ium;3-(1-methylpyridin-1-ium-4-yl)propan-1-ol;1-methyl-4-pyrrolidin-1-ylpyridin-1-ium;N,N,1-trimethylpyridin-1-ium-4-amine.

What is the SMILES notation for 1,3-dimethylimidazol-1-ium;1,4-dimethylpyridin-1-ium;2-[methyl-(1-methylpyridin-1-ium-4-yl)amino]ethanol;1-methyl-4-propan-2-ylpyridin-1-ium;3-(1-methylpyridin-1-ium-4-yl)propan-1-ol;1-methyl-4-pyrrolidin-1-ylpyridin-1-ium;N,N,1-trimethylpyridin-1-ium-4-amine?

The canonical SMILES for 1,3-dimethylimidazol-1-ium;1,4-dimethylpyridin-1-ium;2-[methyl-(1-methylpyridin-1-ium-4-yl)amino]ethanol;1-methyl-4-propan-2-ylpyridin-1-ium;3-(1-methylpyridin-1-ium-4-yl)propan-1-ol;1-methyl-4-pyrrolidin-1-ylpyridin-1-ium;N,N,1-trimethylpyridin-1-ium-4-amine is CC(C)c1cc[n+](C)cc1.CN(C)c1cc[n+](C)cc1.CN(CCO)c1cc[n+](C)cc1.C[n+]1ccc(CCCO)cc1.C[n+]1ccc(N2CCCC2)cc1.Cc1cc[n+](C)cc1.Cn1cc[n+](C)c1.

What is the InChIKey of 1,3-dimethylimidazol-1-ium;1,4-dimethylpyridin-1-ium;2-[methyl-(1-methylpyridin-1-ium-4-yl)amino]ethanol;1-methyl-4-propan-2-ylpyridin-1-ium;3-(1-methylpyridin-1-ium-4-yl)propan-1-ol;1-methyl-4-pyrrolidin-1-ylpyridin-1-ium;N,N,1-trimethylpyridin-1-ium-4-amine?

The InChIKey is UGULUGFLABICAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N2.C9H15N2O.C9H14NO.C9H14N.C8H13N2.C7H10N.C5H9N2/c1-11-8-4-10(5-9-11)12-6-2-3-7-12;1-10-5-3-9(4-6-10)11(2)7-8-12;1-10-6-4-9(5-7-10)3-2-8-11;1-8(2)9-4-6-10(3)7-5-9;1-9(2)8-4-6-10(3)7-5-8;1-7-3-5-8(2)6-4-7;1-6-3-4-7(2)5-6/h4-5,8-9H,2-3,6-7H2,1H3;3-6,12H,7-8H2,1-2H3;4-7,11H,2-3,8H2,1H3;4-8H,1-3H3;4-7H,1-3H3;3-6H,1-2H3;3-5H,1-2H3/q7*+1.

What are the key properties of 1,3-dimethylimidazol-1-ium;1,4-dimethylpyridin-1-ium;2-[methyl-(1-methylpyridin-1-ium-4-yl)amino]ethanol;1-methyl-4-propan-2-ylpyridin-1-ium;3-(1-methylpyridin-1-ium-4-yl)propan-1-ol;1-methyl-4-pyrrolidin-1-ylpyridin-1-ium;N,N,1-trimethylpyridin-1-ium-4-amine?

1,3-dimethylimidazol-1-ium;1,4-dimethylpyridin-1-ium;2-[methyl-(1-methylpyridin-1-ium-4-yl)amino]ethanol;1-methyl-4-propan-2-ylpyridin-1-ium;3-(1-methylpyridin-1-ium-4-yl)propan-1-ol;1-methyl-4-pyrrolidin-1-ylpyridin-1-ium;N,N,1-trimethylpyridin-1-ium-4-amine has a molecular weight of 961.42 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dimethylimidazol-1-ium;1,4-dimethylpyridin-1-ium;2-[methyl-(1-methylpyridin-1-ium-4-yl)amino]ethanol;1-methyl-4-propan-2-ylpyridin-1-ium;3-(1-methylpyridin-1-ium-4-yl)propan-1-ol;1-methyl-4-pyrrolidin-1-ylpyridin-1-ium;N,N,1-trimethylpyridin-1-ium-4-amine is sourced from PubChem (CID 161088140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).