1-(2-heptadecylicosyl)-3-methylimidazol-3-ium

C41H81N2+ — CID 24812395

IUPAC1-(2-heptadecylicosyl)-3-methylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCC)Cn1cc[n+](C)c1
InChIInChI=1S/C41H81N2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(39-43-38-37-42(3)40-43)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h37-38,40-41H,4-36,39H2,1-3H3/q+1
InChIKeyCHVKVTGTEOXFBZ-UHFFFAOYSA-N
MW602.11 g/mol
LogP13.84
Rot. Bonds35

About 1-(2-heptadecylicosyl)-3-methylimidazol-3-ium

1-(2-heptadecylicosyl)-3-methylimidazol-3-ium (PubChem CID 24812395) has the molecular formula C41H81N2+ and a molecular weight of 602.11 g/mol. Its IUPAC name is 1-(2-heptadecylicosyl)-3-methylimidazol-3-ium.

Molecular Properties

Compound Name1-(2-heptadecylicosyl)-3-methylimidazol-3-ium
PubChem CID24812395
Molecular FormulaC41H81N2+
Molecular Weight602.11 g/mol
Exact Mass601.64
IUPAC Name1-(2-heptadecylicosyl)-3-methylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCC)Cn1cc[n+](C)c1
InChIInChI=1S/C41H81N2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(39-43-38-37-42(3)40-43)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h37-38,40-41H,4-36,39H2,1-3H3/q+1
InChIKeyCHVKVTGTEOXFBZ-UHFFFAOYSA-N
XLogP13.84
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds35
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.11
LogP ≤ 513.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(2-heptadecylicosyl)-3-methylimidazol-3-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methyl-3-[(4S)-4-methylhexadecyl]imidazol-1-ium
CID 44597161
1-methyl-3-[(4S)-4-methylpentadecyl]imidazol-1-ium iodide
CID 44597265
1-heptyl-3-methylimidazol-3-ium chloride
CID 87431779
1-decyl-3-methylimidazol-3-ium hydroxide
CID 162364634
1-methyl-3-nonadecylimidazol-1-ium chloride
CID 10452646
1-icosyl-3-methylimidazol-3-ium bromide
CID 141143655
1-dotetracontyl-3-methylimidazol-3-ium chloride
CID 141281431
1-(6-decylsulfanylheptyl)-3-methylimidazol-3-ium
CID 102360168
1-methyl-3-nonacosan-15-ylimidazol-1-ium
CID 146520983
1-dodecyl-3-methylimidazol-3-ium tetrafluoroborate
CID 46226173
1-butyl-3-methylimidazol-3-ium;tetrahydrate
CID 175081123
1-decyl-3-methylimidazol-3-ium;rhodium;tetrafluoroborate
CID 11269922

Frequently Asked Questions

What is the IUPAC name of 1-(2-heptadecylicosyl)-3-methylimidazol-3-ium?
The IUPAC name of 1-(2-heptadecylicosyl)-3-methylimidazol-3-ium (CID 24812395) is 1-(2-heptadecylicosyl)-3-methylimidazol-3-ium.
What is the SMILES notation for 1-(2-heptadecylicosyl)-3-methylimidazol-3-ium?
The canonical SMILES for 1-(2-heptadecylicosyl)-3-methylimidazol-3-ium is CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCC)Cn1cc[n+](C)c1.
What is the InChIKey of 1-(2-heptadecylicosyl)-3-methylimidazol-3-ium?
The InChIKey is CHVKVTGTEOXFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H81N2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(39-43-38-37-42(3)40-43)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h37-38,40-41H,4-36,39H2,1-3H3/q+1.
What are the key properties of 1-(2-heptadecylicosyl)-3-methylimidazol-3-ium?
1-(2-heptadecylicosyl)-3-methylimidazol-3-ium has a molecular weight of 602.11 g/mol, XLogP of 13.84, 35 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-heptadecylicosyl)-3-methylimidazol-3-ium is sourced from PubChem (CID 24812395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).