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

C32H36N4O2+2 — CID 122452431

IUPAC1-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
SMILESCC#Cc1ccc(C#Cc2cc(OCCCn3cc[n+](C)c3)c(C)cc2OCCCn2cc[n+](C)c2)cc1
InChIInChI=1S/C32H36N4O2/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/h9-12,17-20,23-26H,6-7,15-16,21-22H2,1-4H3/q+2
InChIKeyAQQSDJPCMJHWGC-UHFFFAOYSA-N
MW508.67 g/mol
LogP3.96
Rot. Bonds10

About 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-[2-(4-prop-1-ynylphenyl)ethynyl]phenoxy]propyl]imidazol-1-ium (PubChem CID 122452431) has the molecular formula C32H36N4O2+2 and a molecular weight of 508.67 g/mol. Its IUPAC name is 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 Name1-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 CID122452431
Molecular FormulaC32H36N4O2+2
Molecular Weight508.67 g/mol
Exact Mass508.28
IUPAC Name1-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
SMILESCC#Cc1ccc(C#Cc2cc(OCCCn3cc[n+](C)c3)c(C)cc2OCCCn2cc[n+](C)c2)cc1
InChIInChI=1S/C32H36N4O2/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/h9-12,17-20,23-26H,6-7,15-16,21-22H2,1-4H3/q+2
InChIKeyAQQSDJPCMJHWGC-UHFFFAOYSA-N
XLogP3.96
TPSA36.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.67
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

4-Imidazol-1-ylmethyl-2-(4-methoxy-phenoxy)-benzonitrile
CID 21697040
1-Methyl-3-[3-[4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenoxy]propyl]imidazol-1-ium diiodide
CID 46186432
1-[3-(3-methylphenoxy)propyl]-1H-imidazole
CID 2841257
1-[5-(2,5-dimethylphenoxy)pentyl]-1H-imidazole
CID 4993461
1-[2-(2,5-dimethylphenoxy)ethyl]-1H-imidazole
CID 867224
1-[[4-(Imidazol-1-ylmethyl)-2,5-dimethoxyphenyl]methyl]imidazole
CID 659236
1-{3-[4-(benzyloxy)phenoxy]propyl}-1H-imidazole
CID 3837783
1-[3-[4-(3-Imidazol-1-ylpropoxy)phenoxy]propyl]imidazole;dihydrochloride
CID 67440471
1-(6-Methoxy-2H-1-benzopyran-3-yl)-1H-imidazole
CID 13284885
1-[3-(2,3,5-trimethylphenoxy)propyl]-1H-imidazole
CID 2843843
1-[4-(2,5-dimethylphenoxy)butyl]-1H-imidazole
CID 2846887
1-Methyl-3-[3-[4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenoxy]propyl]imidazol-1-ium
CID 46186433

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-[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-[2-(4-prop-1-ynylphenyl)ethynyl]phenoxy]propyl]imidazol-1-ium (CID 122452431) is 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-[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-[2-(4-prop-1-ynylphenyl)ethynyl]phenoxy]propyl]imidazol-1-ium is 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-[2-(4-prop-1-ynylphenyl)ethynyl]phenoxy]propyl]imidazol-1-ium?
The InChIKey is AQQSDJPCMJHWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O2/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/h9-12,17-20,23-26H,6-7,15-16,21-22H2,1-4H3/q+2.
What are the key properties of 1-methyl-3-[3-[2-methyl-4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]-5-[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-[2-(4-prop-1-ynylphenyl)ethynyl]phenoxy]propyl]imidazol-1-ium has a molecular weight of 508.67 g/mol, XLogP of 3.96, 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-[2-(4-prop-1-ynylphenyl)ethynyl]phenoxy]propyl]imidazol-1-ium is sourced from PubChem (CID 122452431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).