1-(17-methyloctadecyl)-3-tridecylimidazol-3-ium

C35H69N2+ — CID 87805306

IUPAC1-(17-methyloctadecyl)-3-tridecylimidazol-3-ium
SMILESCCCCCCCCCCCCC[n+]1ccn(CCCCCCCCCCCCCCCCC(C)C)c1
InChIInChI=1S/C35H69N2/c1-4-5-6-7-8-9-15-18-21-24-27-30-36-32-33-37(34-36)31-28-25-22-19-16-13-11-10-12-14-17-20-23-26-29-35(2)3/h32-35H,4-31H2,1-3H3/q+1
InChIKeyCBWBFKGCYNOCRL-UHFFFAOYSA-N
MW517.95 g/mol
LogP11.59
Rot. Bonds29

About 1-(17-methyloctadecyl)-3-tridecylimidazol-3-ium

1-(17-methyloctadecyl)-3-tridecylimidazol-3-ium (PubChem CID 87805306) has the molecular formula C35H69N2+ and a molecular weight of 517.95 g/mol. Its IUPAC name is 1-(17-methyloctadecyl)-3-tridecylimidazol-3-ium.

Molecular Properties

Compound Name1-(17-methyloctadecyl)-3-tridecylimidazol-3-ium
PubChem CID87805306
Molecular FormulaC35H69N2+
Molecular Weight517.95 g/mol
Exact Mass517.55
IUPAC Name1-(17-methyloctadecyl)-3-tridecylimidazol-3-ium
SMILESCCCCCCCCCCCCC[n+]1ccn(CCCCCCCCCCCCCCCCC(C)C)c1
InChIInChI=1S/C35H69N2/c1-4-5-6-7-8-9-15-18-21-24-27-30-36-32-33-37(34-36)31-28-25-22-19-16-13-11-10-12-14-17-20-23-26-29-35(2)3/h32-35H,4-31H2,1-3H3/q+1
InChIKeyCBWBFKGCYNOCRL-UHFFFAOYSA-N
XLogP11.59
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds29
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.95
LogP ≤ 511.59
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-(17-methyloctadecyl)-3-tridecylimidazol-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-(6-methylheptyl)-3-pentadecylimidazol-1-ium
CID 87806501
1-dodecyl-3-(11-methyldodecyl)imidazol-1-ium
CID 87808430
1,3-bis(6-methylheptyl)imidazol-1-ium
CID 87129414
1-hexadecyl-3-tridecylimidazol-3-ium
CID 87897288
1-dodecyl-3-undecylimidazol-3-ium
CID 87811099
1-tetradecyl-3-[6-(3-tetradecylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium
CID 102416106
1-icosyl-3-nonadecylimidazol-3-ium
CID 146315901
1-pentyl-3-tridecylimidazol-1-ium
CID 87806959
1-docosyl-3-octadecylimidazol-1-ium
CID 102417147
1-octadecyl-3-undecylimidazol-3-ium
CID 87896154
1,3-dioctylimidazol-1-ium fluoride
CID 141499000
1-hexadecyl-3-tetradecylimidazol-1-ium bromide
CID 166517209

Frequently Asked Questions

What is the IUPAC name of 1-(17-methyloctadecyl)-3-tridecylimidazol-3-ium?
The IUPAC name of 1-(17-methyloctadecyl)-3-tridecylimidazol-3-ium (CID 87805306) is 1-(17-methyloctadecyl)-3-tridecylimidazol-3-ium.
What is the SMILES notation for 1-(17-methyloctadecyl)-3-tridecylimidazol-3-ium?
The canonical SMILES for 1-(17-methyloctadecyl)-3-tridecylimidazol-3-ium is CCCCCCCCCCCCC[n+]1ccn(CCCCCCCCCCCCCCCCC(C)C)c1.
What is the InChIKey of 1-(17-methyloctadecyl)-3-tridecylimidazol-3-ium?
The InChIKey is CBWBFKGCYNOCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H69N2/c1-4-5-6-7-8-9-15-18-21-24-27-30-36-32-33-37(34-36)31-28-25-22-19-16-13-11-10-12-14-17-20-23-26-29-35(2)3/h32-35H,4-31H2,1-3H3/q+1.
What are the key properties of 1-(17-methyloctadecyl)-3-tridecylimidazol-3-ium?
1-(17-methyloctadecyl)-3-tridecylimidazol-3-ium has a molecular weight of 517.95 g/mol, XLogP of 11.59, 29 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(17-methyloctadecyl)-3-tridecylimidazol-3-ium is sourced from PubChem (CID 87805306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).