1-tetradecyl-3-[6-(3-tetradecylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium

C40H76N4+2 — CID 102416106

IUPAC1-tetradecyl-3-[6-(3-tetradecylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium
SMILESCCCCCCCCCCCCCC[n+]1ccn(CCCCCCn2cc[n+](CCCCCCCCCCCCCC)c2)c1
InChIInChI=1S/C40H76N4/c1-3-5-7-9-11-13-15-17-19-21-23-27-31-41-35-37-43(39-41)33-29-25-26-30-34-44-38-36-42(40-44)32-28-24-22-20-18-16-14-12-10-8-6-4-2/h35-40H,3-34H2,1-2H3/q+2
InChIKeyFUWOGLLWOGVGOG-UHFFFAOYSA-N
MW613.08 g/mol
LogP11.53
Rot. Bonds33

About 1-tetradecyl-3-[6-(3-tetradecylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium

1-tetradecyl-3-[6-(3-tetradecylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium (PubChem CID 102416106) has the molecular formula C40H76N4+2 and a molecular weight of 613.08 g/mol. Its IUPAC name is 1-tetradecyl-3-[6-(3-tetradecylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium.

Molecular Properties

Compound Name1-tetradecyl-3-[6-(3-tetradecylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium
PubChem CID102416106
Molecular FormulaC40H76N4+2
Molecular Weight613.08 g/mol
Exact Mass612.61
IUPAC Name1-tetradecyl-3-[6-(3-tetradecylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium
SMILESCCCCCCCCCCCCCC[n+]1ccn(CCCCCCn2cc[n+](CCCCCCCCCCCCCC)c2)c1
InChIInChI=1S/C40H76N4/c1-3-5-7-9-11-13-15-17-19-21-23-27-31-41-35-37-43(39-41)33-29-25-26-30-34-44-38-36-42(40-44)32-28-24-22-20-18-16-14-12-10-8-6-4-2/h35-40H,3-34H2,1-2H3/q+2
InChIKeyFUWOGLLWOGVGOG-UHFFFAOYSA-N
XLogP11.53
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds33
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.08
LogP ≤ 511.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-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 bromide
CID 141246153
1-hexadecyl-3-tetradecylimidazol-1-ium bromide
CID 166517209
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-tetradecyl-3-[6-(3-tetradecylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium?
The IUPAC name of 1-tetradecyl-3-[6-(3-tetradecylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium (CID 102416106) is 1-tetradecyl-3-[6-(3-tetradecylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium.
What is the SMILES notation for 1-tetradecyl-3-[6-(3-tetradecylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium?
The canonical SMILES for 1-tetradecyl-3-[6-(3-tetradecylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium is CCCCCCCCCCCCCC[n+]1ccn(CCCCCCn2cc[n+](CCCCCCCCCCCCCC)c2)c1.
What is the InChIKey of 1-tetradecyl-3-[6-(3-tetradecylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium?
The InChIKey is FUWOGLLWOGVGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H76N4/c1-3-5-7-9-11-13-15-17-19-21-23-27-31-41-35-37-43(39-41)33-29-25-26-30-34-44-38-36-42(40-44)32-28-24-22-20-18-16-14-12-10-8-6-4-2/h35-40H,3-34H2,1-2H3/q+2.
What are the key properties of 1-tetradecyl-3-[6-(3-tetradecylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium?
1-tetradecyl-3-[6-(3-tetradecylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium has a molecular weight of 613.08 g/mol, XLogP of 11.53, 33 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tetradecyl-3-[6-(3-tetradecylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium is sourced from PubChem (CID 102416106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).