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-[2-(4-prop-1-ynylphenyl)ethynyl]phenoxy]propyl]imidazol-1-ium

C56H68N8O4+4 — CID 159907275

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-[2-(4-prop-1-ynylphenyl)ethynyl]phenoxy]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;1-methyl-3-[3-[2-methyl-4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]-5-[2-(4-prop-1-ynylphenyl)ethynyl]phenoxy]propyl]imidazol-1-ium (PubChem CID 159907275) has the molecular formula C56H68N8O4+4 and a molecular weight of 917.21 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;1-methyl-3-[3-[2-methyl-4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]-5-[2-(4-prop-1-ynylphenyl)ethynyl]phenoxy]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;1-methyl-3-[3-[2-methyl-4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]-5-[2-(4-prop-1-ynylphenyl)ethynyl]phenoxy]propyl]imidazol-1-ium
• PubChem CID: 159907275
• Molecular Formula: C56H68N8O4+4
• Molecular Weight: 917.21 g/mol
• Exact Mass: 916.53
• 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;1-methyl-3-[3-[2-methyl-4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]-5-[2-(4-prop-1-ynylphenyl)ethynyl]phenoxy]propyl]imidazol-1-ium
• SMILES: CC#Cc1cc(OCCCn2cc[n+](C)c2)c(C)cc1OCCCn1cc[n+](C)c1.CC#Cc1ccc(C#Cc2cc(OCCCn3cc[n+](C)c3)c(C)cc2OCCCn2cc[n+](C)c2)cc1
• InChI: InChI=1S/C32H36N4O2.C24H32N4O2/c1-5-8-28-9-11-29(12-10-28)13-14-30-24-31(37-21-6-15-35-19-17-33(3)25-35)27(2)23-32(30)38-22-7-16-36-20-18-34(4)26-36;1-5-8-22-18-23(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/h9-12,17-20,23-26H,6-7,15-16,21-22H2,1-4H3;11-14,17-20H,6-7,9-10,15-16H2,1-4H3/q2*+2
• InChIKey: NWSUKQJNXIVXTP-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 72.16 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.21
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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;1-methyl-3-[3-[2-methyl-4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]-5-[2-(4-prop-1-ynylphenyl)ethynyl]phenoxy]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;1-methyl-3-[3-[2-methyl-4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]-5-[2-(4-prop-1-ynylphenyl)ethynyl]phenoxy]propyl]imidazol-1-ium (CID 159907275) is 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-[2-(4-prop-1-ynylphenyl)ethynyl]phenoxy]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;1-methyl-3-[3-[2-methyl-4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]-5-[2-(4-prop-1-ynylphenyl)ethynyl]phenoxy]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;1-methyl-3-[3-[2-methyl-4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]-5-[2-(4-prop-1-ynylphenyl)ethynyl]phenoxy]propyl]imidazol-1-ium is CC#Cc1cc(OCCCn2cc[n+](C)c2)c(C)cc1OCCCn1cc[n+](C)c1.CC#Cc1ccc(C#Cc2cc(OCCCn3cc[n+](C)c3)c(C)cc2OCCCn2cc[n+](C)c2)cc1.

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;1-methyl-3-[3-[2-methyl-4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]-5-[2-(4-prop-1-ynylphenyl)ethynyl]phenoxy]propyl]imidazol-1-ium?

The InChIKey is NWSUKQJNXIVXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O2.C24H32N4O2/c1-5-8-28-9-11-29(12-10-28)13-14-30-24-31(37-21-6-15-35-19-17-33(3)25-35)27(2)23-32(30)38-22-7-16-36-20-18-34(4)26-36;1-5-8-22-18-23(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/h9-12,17-20,23-26H,6-7,15-16,21-22H2,1-4H3;11-14,17-20H,6-7,9-10,15-16H2,1-4H3/q2*+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-[2-(4-prop-1-ynylphenyl)ethynyl]phenoxy]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;1-methyl-3-[3-[2-methyl-4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]-5-[2-(4-prop-1-ynylphenyl)ethynyl]phenoxy]propyl]imidazol-1-ium has a molecular weight of 917.21 g/mol, XLogP of 6.51, 20 rotatable bonds, 0 hydrogen bond donors, and 8 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;1-methyl-3-[3-[2-methyl-4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]-5-[2-(4-prop-1-ynylphenyl)ethynyl]phenoxy]propyl]imidazol-1-ium is sourced from PubChem (CID 159907275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).