3-ethyl-2-[(8S)-henicosan-8-yl]-1H-imidazol-3-ium

C26H51N2+ — CID 91092796

IUPAC3-ethyl-2-[(8S)-henicosan-8-yl]-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCC[C@H](CCCCCCC)c1[nH]cc[n+]1CC
InChIInChI=1S/C26H50N2/c1-4-7-9-11-12-13-14-15-16-18-20-22-25(21-19-17-10-8-5-2)26-27-23-24-28(26)6-3/h23-25H,4-22H2,1-3H3/p+1/t25-/m0/s1
InChIKeyGAAUAPSPOUVVOX-VWLOTQADSA-O
MW391.71 g/mol
LogP8.47
Rot. Bonds20

About 3-ethyl-2-[(8S)-henicosan-8-yl]-1H-imidazol-3-ium

3-ethyl-2-[(8S)-henicosan-8-yl]-1H-imidazol-3-ium (PubChem CID 91092796) has the molecular formula C26H51N2+ and a molecular weight of 391.71 g/mol. Its IUPAC name is 3-ethyl-2-[(8S)-henicosan-8-yl]-1H-imidazol-3-ium.

Molecular Properties

Compound Name3-ethyl-2-[(8S)-henicosan-8-yl]-1H-imidazol-3-ium
PubChem CID91092796
Molecular FormulaC26H51N2+
Molecular Weight391.71 g/mol
Exact Mass391.40
IUPAC Name3-ethyl-2-[(8S)-henicosan-8-yl]-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCC[C@H](CCCCCCC)c1[nH]cc[n+]1CC
InChIInChI=1S/C26H50N2/c1-4-7-9-11-12-13-14-15-16-18-20-22-25(21-19-17-10-8-5-2)26-27-23-24-28(26)6-3/h23-25H,4-22H2,1-3H3/p+1/t25-/m0/s1
InChIKeyGAAUAPSPOUVVOX-VWLOTQADSA-O
XLogP8.47
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.71
LogP ≤ 58.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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

2-[(16S)-dotriacontan-16-yl]-3-ethyl-1H-imidazol-3-ium
CID 91870909
3-propyl-2-[(15S)-triacontan-15-yl]-1H-imidazol-3-ium
CID 91870907
2-[(10S)-pentacosan-10-yl]-3-propyl-1H-imidazol-3-ium
CID 69407077
2-[(9S)-pentacosan-9-yl]-3-propyl-1H-imidazol-3-ium
CID 91303595
3-propyl-2-[(14S)-triacontan-14-yl]-1H-imidazol-3-ium
CID 91240133
3-methyl-2-[(12S)-nonacosan-12-yl]-1H-imidazol-3-ium
CID 91073906
3-methyl-2-[(9S)-nonadecan-9-yl]-1H-imidazol-3-ium
CID 69408959
3-methyl-2-[(8S)-pentacosan-8-yl]-1H-imidazol-3-ium
CID 91596741
3-benzyl-2-[(12S)-triacontan-12-yl]-1H-imidazol-3-ium
CID 91125557
3-benzyl-2-[(8S)-pentacosan-8-yl]-1H-imidazol-3-ium
CID 91512997
3-benzyl-2-[(14S)-octacosan-14-yl]-1H-imidazol-3-ium
CID 91489441
3-benzyl-2-tetratriacontan-17-yl-1H-imidazol-3-ium
CID 69405007

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[(8S)-henicosan-8-yl]-1H-imidazol-3-ium?
The IUPAC name of 3-ethyl-2-[(8S)-henicosan-8-yl]-1H-imidazol-3-ium (CID 91092796) is 3-ethyl-2-[(8S)-henicosan-8-yl]-1H-imidazol-3-ium.
What is the SMILES notation for 3-ethyl-2-[(8S)-henicosan-8-yl]-1H-imidazol-3-ium?
The canonical SMILES for 3-ethyl-2-[(8S)-henicosan-8-yl]-1H-imidazol-3-ium is CCCCCCCCCCCCC[C@H](CCCCCCC)c1[nH]cc[n+]1CC.
What is the InChIKey of 3-ethyl-2-[(8S)-henicosan-8-yl]-1H-imidazol-3-ium?
The InChIKey is GAAUAPSPOUVVOX-VWLOTQADSA-O. The full InChI is InChI=1S/C26H50N2/c1-4-7-9-11-12-13-14-15-16-18-20-22-25(21-19-17-10-8-5-2)26-27-23-24-28(26)6-3/h23-25H,4-22H2,1-3H3/p+1/t25-/m0/s1.
What are the key properties of 3-ethyl-2-[(8S)-henicosan-8-yl]-1H-imidazol-3-ium?
3-ethyl-2-[(8S)-henicosan-8-yl]-1H-imidazol-3-ium has a molecular weight of 391.71 g/mol, XLogP of 8.47, 20 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[(8S)-henicosan-8-yl]-1H-imidazol-3-ium is sourced from PubChem (CID 91092796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).