1-methyl-3-[3-[2-methyl-4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]-5-prop-1-ynylphenoxy]propyl]imidazol-1-ium

C24H32N4O2+2 — CID 122452430

About 1-methyl-3-[3-[2-methyl-4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]-5-prop-1-ynylphenoxy]propyl]imidazol-1-ium

1-methyl-3-[3-[2-methyl-4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]-5-prop-1-ynylphenoxy]propyl]imidazol-1-ium (PubChem CID 122452430) has the molecular formula C24H32N4O2+2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 1-methyl-3-[3-[2-methyl-4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]-5-prop-1-ynylphenoxy]propyl]imidazol-1-ium.

Molecular Properties

• Compound Name: 1-methyl-3-[3-[2-methyl-4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]-5-prop-1-ynylphenoxy]propyl]imidazol-1-ium
• PubChem CID: 122452430
• Molecular Formula: C24H32N4O2+2
• Molecular Weight: 408.55 g/mol
• Exact Mass: 408.25
• IUPAC Name: 1-methyl-3-[3-[2-methyl-4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]-5-prop-1-ynylphenoxy]propyl]imidazol-1-ium
• SMILES: CC#Cc1cc(OCCCn2cc[n+](C)c2)c(C)cc1OCCCn1cc[n+](C)c1
• InChI: InChI=1S/C24H32N4O2/c1-5-8-22-18-23(29-15-6-9-27-13-11-25(3)19-27)21(2)17-24(22)30-16-7-10-28-14-12-26(4)20-28/h11-14,17-20H,6-7,9-10,15-16H2,1-4H3/q+2
• InChIKey: BHZJGSXWHFHZTB-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 36.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.55
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[3-[2-methyl-4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]-5-prop-1-ynylphenoxy]propyl]imidazol-1-ium?

The IUPAC name of 1-methyl-3-[3-[2-methyl-4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]-5-prop-1-ynylphenoxy]propyl]imidazol-1-ium (CID 122452430) is 1-methyl-3-[3-[2-methyl-4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]-5-prop-1-ynylphenoxy]propyl]imidazol-1-ium.

What is the SMILES notation for 1-methyl-3-[3-[2-methyl-4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]-5-prop-1-ynylphenoxy]propyl]imidazol-1-ium?

The canonical SMILES for 1-methyl-3-[3-[2-methyl-4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]-5-prop-1-ynylphenoxy]propyl]imidazol-1-ium is CC#Cc1cc(OCCCn2cc[n+](C)c2)c(C)cc1OCCCn1cc[n+](C)c1.

What is the InChIKey of 1-methyl-3-[3-[2-methyl-4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]-5-prop-1-ynylphenoxy]propyl]imidazol-1-ium?

The InChIKey is BHZJGSXWHFHZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O2/c1-5-8-22-18-23(29-15-6-9-27-13-11-25(3)19-27)21(2)17-24(22)30-16-7-10-28-14-12-26(4)20-28/h11-14,17-20H,6-7,9-10,15-16H2,1-4H3/q+2.

What are the key properties of 1-methyl-3-[3-[2-methyl-4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]-5-prop-1-ynylphenoxy]propyl]imidazol-1-ium?

1-methyl-3-[3-[2-methyl-4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]-5-prop-1-ynylphenoxy]propyl]imidazol-1-ium has a molecular weight of 408.55 g/mol, XLogP of 2.56, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-3-[3-[2-methyl-4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]-5-prop-1-ynylphenoxy]propyl]imidazol-1-ium is sourced from PubChem (CID 122452430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).