1-methyl-3-nonacosan-15-ylimidazol-1-ium

C33H65N2+ — CID 146520983

IUPAC1-methyl-3-nonacosan-15-ylimidazol-1-ium
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)n1cc[n+](C)c1
InChIInChI=1S/C33H65N2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-33(35-31-30-34(3)32-35)29-27-25-23-21-19-17-15-13-11-9-7-5-2/h30-33H,4-29H2,1-3H3/q+1
InChIKeyYBOLMDKINYQQMB-UHFFFAOYSA-N
MW489.90 g/mol
LogP11.04
Rot. Bonds27

About 1-methyl-3-nonacosan-15-ylimidazol-1-ium

1-methyl-3-nonacosan-15-ylimidazol-1-ium (PubChem CID 146520983) has the molecular formula C33H65N2+ and a molecular weight of 489.90 g/mol. Its IUPAC name is 1-methyl-3-nonacosan-15-ylimidazol-1-ium.

Molecular Properties

Compound Name1-methyl-3-nonacosan-15-ylimidazol-1-ium
PubChem CID146520983
Molecular FormulaC33H65N2+
Molecular Weight489.90 g/mol
Exact Mass489.51
IUPAC Name1-methyl-3-nonacosan-15-ylimidazol-1-ium
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)n1cc[n+](C)c1
InChIInChI=1S/C33H65N2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-33(35-31-30-34(3)32-35)29-27-25-23-21-19-17-15-13-11-9-7-5-2/h30-33H,4-29H2,1-3H3/q+1
InChIKeyYBOLMDKINYQQMB-UHFFFAOYSA-N
XLogP11.04
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds27
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.90
LogP ≤ 511.04
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-methyl-3-nonacosan-15-ylimidazol-1-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-[1-[3-[2-(3-methylimidazol-3-ium-1-yl)dodecylsulfanyl]propylsulfanyl]dodecan-2-yl]imidazol-1-ium dibromide
CID 175686231
1-(1-bromododecyl)-3-methylimidazol-3-ium
CID 142708661
1-heptan-2-yl-3-methylimidazol-3-ium
CID 170714880
1-heptan-2-yl-3-methylimidazol-3-ium tetrafluoroborate
CID 174423729
1-butyl-3-(16-tetradecyltriacontan-11-yl)imidazol-1-ium
CID 162497193
1-(2-heptadecylicosyl)-3-methylimidazol-3-ium
CID 24812395
2-[3-(20-tetradecyloctatriacontan-15-yl)imidazol-1-ium-1-yl]ethanol
CID 175770785
4-(3-methylimidazol-3-ium-1-yl)tetradecan-2-yl 2-methylprop-2-enoate tetrafluoroborate
CID 174585990
1-(1-hexadecoxypropan-2-yl)-3-methylimidazol-3-ium
CID 19965790
1-methyl-3-[(4S)-4-methylhexadecyl]imidazol-1-ium
CID 44597161
trifluoromethylsulfonyl 1-(3-methylimidazol-3-ium-1-yl)octane-1-sulfonate
CID 175193429
1-methyl-3-[(4S)-4-methylpentadecyl]imidazol-1-ium iodide
CID 44597265

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-nonacosan-15-ylimidazol-1-ium?
The IUPAC name of 1-methyl-3-nonacosan-15-ylimidazol-1-ium (CID 146520983) is 1-methyl-3-nonacosan-15-ylimidazol-1-ium.
What is the SMILES notation for 1-methyl-3-nonacosan-15-ylimidazol-1-ium?
The canonical SMILES for 1-methyl-3-nonacosan-15-ylimidazol-1-ium is CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)n1cc[n+](C)c1.
What is the InChIKey of 1-methyl-3-nonacosan-15-ylimidazol-1-ium?
The InChIKey is YBOLMDKINYQQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H65N2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-33(35-31-30-34(3)32-35)29-27-25-23-21-19-17-15-13-11-9-7-5-2/h30-33H,4-29H2,1-3H3/q+1.
What are the key properties of 1-methyl-3-nonacosan-15-ylimidazol-1-ium?
1-methyl-3-nonacosan-15-ylimidazol-1-ium has a molecular weight of 489.90 g/mol, XLogP of 11.04, 27 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-nonacosan-15-ylimidazol-1-ium is sourced from PubChem (CID 146520983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).