1-icosyl-3-nonadecylimidazol-3-ium

C42H83N2+ — CID 146315901

IUPAC1-icosyl-3-nonadecylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCCCCn1cc[n+](CCCCCCCCCCCCCCCCCCC)c1
InChIInChI=1S/C42H83N2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-44-41-40-43(42-44)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h40-42H,3-39H2,1-2H3/q+1
InChIKeyLMTIYBKPHMMUIJ-UHFFFAOYSA-N
MW616.14 g/mol
LogP14.47
Rot. Bonds37

About 1-icosyl-3-nonadecylimidazol-3-ium

1-icosyl-3-nonadecylimidazol-3-ium (PubChem CID 146315901) has the molecular formula C42H83N2+ and a molecular weight of 616.14 g/mol. Its IUPAC name is 1-icosyl-3-nonadecylimidazol-3-ium.

Molecular Properties

Compound Name1-icosyl-3-nonadecylimidazol-3-ium
PubChem CID146315901
Molecular FormulaC42H83N2+
Molecular Weight616.14 g/mol
Exact Mass615.66
IUPAC Name1-icosyl-3-nonadecylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCCCCn1cc[n+](CCCCCCCCCCCCCCCCCCC)c1
InChIInChI=1S/C42H83N2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-44-41-40-43(42-44)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h40-42H,3-39H2,1-2H3/q+1
InChIKeyLMTIYBKPHMMUIJ-UHFFFAOYSA-N
XLogP14.47
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds37
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.14
LogP ≤ 514.47
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'}

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Related Compounds

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-pentyl-3-tridecylimidazol-1-ium
CID 87806959
1-docosyl-3-octadecylimidazol-1-ium
CID 102417147
1-octadecyl-3-undecylimidazol-3-ium
CID 87896154
1-hexadecyl-3-tetradecylimidazol-1-ium bromide
CID 166517209
1,3-dioctylimidazol-1-ium bromide
CID 141246153
1,3-dioctylimidazol-1-ium fluoride
CID 141499000
1,3-di(icosyl)imidazol-1-ium bromide
CID 162511816
1,3-dihexylimidazol-1-ium bromide
CID 13045373
bis(1,3-didodecylimidazol-1-ium) diiodide
CID 139144498

Frequently Asked Questions

What is the IUPAC name of 1-icosyl-3-nonadecylimidazol-3-ium?
The IUPAC name of 1-icosyl-3-nonadecylimidazol-3-ium (CID 146315901) is 1-icosyl-3-nonadecylimidazol-3-ium.
What is the SMILES notation for 1-icosyl-3-nonadecylimidazol-3-ium?
The canonical SMILES for 1-icosyl-3-nonadecylimidazol-3-ium is CCCCCCCCCCCCCCCCCCCCn1cc[n+](CCCCCCCCCCCCCCCCCCC)c1.
What is the InChIKey of 1-icosyl-3-nonadecylimidazol-3-ium?
The InChIKey is LMTIYBKPHMMUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H83N2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-44-41-40-43(42-44)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h40-42H,3-39H2,1-2H3/q+1.
What are the key properties of 1-icosyl-3-nonadecylimidazol-3-ium?
1-icosyl-3-nonadecylimidazol-3-ium has a molecular weight of 616.14 g/mol, XLogP of 14.47, 37 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-icosyl-3-nonadecylimidazol-3-ium is sourced from PubChem (CID 146315901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).