1,3-di(icosyl)imidazol-1-ium bromide

C43H85BrN2 — CID 162511816

IUPAC1,3-di(icosyl)imidazol-1-ium bromide
SMILESCCCCCCCCCCCCCCCCCCCCn1cc[n+](CCCCCCCCCCCCCCCCCCCC)c1.[Br-]
InChIInChI=1S/C43H85N2.BrH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-44-41-42-45(43-44)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h41-43H,3-40H2,1-2H3;1H/q+1;/p-1
InChIKeyMQBRZQNNGIXBHI-UHFFFAOYSA-M
MW710.07 g/mol
LogP11.86
Rot. Bonds38

About 1,3-di(icosyl)imidazol-1-ium bromide

1,3-di(icosyl)imidazol-1-ium bromide (PubChem CID 162511816) has the molecular formula C43H85BrN2 and a molecular weight of 710.07 g/mol. Its IUPAC name is 1,3-di(icosyl)imidazol-1-ium bromide.

Molecular Properties

Compound Name1,3-di(icosyl)imidazol-1-ium bromide
PubChem CID162511816
Molecular FormulaC43H85BrN2
Molecular Weight710.07 g/mol
Exact Mass708.59
IUPAC Name1,3-di(icosyl)imidazol-1-ium bromide
SMILESCCCCCCCCCCCCCCCCCCCCn1cc[n+](CCCCCCCCCCCCCCCCCCCC)c1.[Br-]
InChIInChI=1S/C43H85N2.BrH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-44-41-42-45(43-44)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h41-43H,3-40H2,1-2H3;1H/q+1;/p-1
InChIKeyMQBRZQNNGIXBHI-UHFFFAOYSA-M
XLogP11.86
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds38
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.07
LogP ≤ 511.86
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

1,3-dioctylimidazol-1-ium bromide
CID 141246153
1-hexadecyl-3-tetradecylimidazol-1-ium bromide
CID 166517209
1,3-dihexylimidazol-1-ium bromide
CID 13045373
1-pentyl-3-tridecylimidazol-1-ium
CID 87806959
1-tetradecyl-3-[6-(3-tetradecylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium
CID 102416106
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-docosyl-3-octadecylimidazol-1-ium
CID 102417147
1-octadecyl-3-undecylimidazol-3-ium
CID 87896154
1,3-dioctylimidazol-1-ium fluoride
CID 141499000
1-butyl-3-octylimidazol-3-ium bromide
CID 138617343

Frequently Asked Questions

What is the IUPAC name of 1,3-di(icosyl)imidazol-1-ium bromide?
The IUPAC name of 1,3-di(icosyl)imidazol-1-ium bromide (CID 162511816) is 1,3-di(icosyl)imidazol-1-ium bromide.
What is the SMILES notation for 1,3-di(icosyl)imidazol-1-ium bromide?
The canonical SMILES for 1,3-di(icosyl)imidazol-1-ium bromide is CCCCCCCCCCCCCCCCCCCCn1cc[n+](CCCCCCCCCCCCCCCCCCCC)c1.[Br-].
What is the InChIKey of 1,3-di(icosyl)imidazol-1-ium bromide?
The InChIKey is MQBRZQNNGIXBHI-UHFFFAOYSA-M. The full InChI is InChI=1S/C43H85N2.BrH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-44-41-42-45(43-44)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h41-43H,3-40H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1,3-di(icosyl)imidazol-1-ium bromide?
1,3-di(icosyl)imidazol-1-ium bromide has a molecular weight of 710.07 g/mol, XLogP of 11.86, 38 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-di(icosyl)imidazol-1-ium bromide is sourced from PubChem (CID 162511816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).