2-pentacosan-9-yl-3-pentan-2-yl-1H-imidazol-3-ium

C33H65N2+ — CID 69408231

IUPAC2-pentacosan-9-yl-3-pentan-2-yl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCC)c1[nH]cc[n+]1C(C)CCC
InChIInChI=1S/C33H64N2/c1-5-8-10-12-14-15-16-17-18-19-20-21-23-25-28-32(27-24-22-13-11-9-6-2)33-34-29-30-35(33)31(4)26-7-3/h29-32H,5-28H2,1-4H3/p+1
InChIKeyQOTVUSLXDUWVIS-UHFFFAOYSA-O
MW489.90 g/mol
LogP11.37
Rot. Bonds26

About 2-pentacosan-9-yl-3-pentan-2-yl-1H-imidazol-3-ium

2-pentacosan-9-yl-3-pentan-2-yl-1H-imidazol-3-ium (PubChem CID 69408231) has the molecular formula C33H65N2+ and a molecular weight of 489.90 g/mol. Its IUPAC name is 2-pentacosan-9-yl-3-pentan-2-yl-1H-imidazol-3-ium.

Molecular Properties

Compound Name2-pentacosan-9-yl-3-pentan-2-yl-1H-imidazol-3-ium
PubChem CID69408231
Molecular FormulaC33H65N2+
Molecular Weight489.90 g/mol
Exact Mass489.51
IUPAC Name2-pentacosan-9-yl-3-pentan-2-yl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCC)c1[nH]cc[n+]1C(C)CCC
InChIInChI=1S/C33H64N2/c1-5-8-10-12-14-15-16-17-18-19-20-21-23-25-28-32(27-24-22-13-11-9-6-2)33-34-29-30-35(33)31(4)26-7-3/h29-32H,5-28H2,1-4H3/p+1
InChIKeyQOTVUSLXDUWVIS-UHFFFAOYSA-O
XLogP11.37
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds26
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.90
LogP ≤ 511.37
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-heptacosan-11-yl-3-pentan-2-yl-1H-imidazol-3-ium
CID 90748200
3-pentan-2-yl-2-tricosan-5-yl-1H-imidazol-3-ium
CID 69405198
3-hexadecan-2-yl-2-icosan-4-yl-1H-imidazol-3-ium
CID 90854114
3-octadecan-2-yl-2-undecan-4-yl-1H-imidazol-3-ium
CID 91053515
2-henicosan-4-yl-3-pentadecan-2-yl-1H-imidazol-3-ium
CID 91092852
2-decan-4-yl-3-heptadecan-2-yl-1H-imidazol-3-ium
CID 69408838
2-heptacosan-14-yl-3-heptan-2-yl-1H-imidazol-3-ium
CID 90757914
2-icosan-8-yl-3-nonan-2-yl-1H-imidazol-3-ium
CID 90761954
2-icosan-8-yl-3-undecan-2-yl-1H-imidazol-3-ium
CID 90875198
2-hexacosan-13-yl-3-tridecan-2-yl-1H-imidazol-3-ium
CID 91560255
2-henicosan-8-yl-3-octan-2-yl-1H-imidazol-3-ium
CID 91193154
2-pentacosan-10-yl-3-tridecan-2-yl-1H-imidazol-3-ium
CID 90986638

Frequently Asked Questions

What is the IUPAC name of 2-pentacosan-9-yl-3-pentan-2-yl-1H-imidazol-3-ium?
The IUPAC name of 2-pentacosan-9-yl-3-pentan-2-yl-1H-imidazol-3-ium (CID 69408231) is 2-pentacosan-9-yl-3-pentan-2-yl-1H-imidazol-3-ium.
What is the SMILES notation for 2-pentacosan-9-yl-3-pentan-2-yl-1H-imidazol-3-ium?
The canonical SMILES for 2-pentacosan-9-yl-3-pentan-2-yl-1H-imidazol-3-ium is CCCCCCCCCCCCCCCCC(CCCCCCCC)c1[nH]cc[n+]1C(C)CCC.
What is the InChIKey of 2-pentacosan-9-yl-3-pentan-2-yl-1H-imidazol-3-ium?
The InChIKey is QOTVUSLXDUWVIS-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H64N2/c1-5-8-10-12-14-15-16-17-18-19-20-21-23-25-28-32(27-24-22-13-11-9-6-2)33-34-29-30-35(33)31(4)26-7-3/h29-32H,5-28H2,1-4H3/p+1.
What are the key properties of 2-pentacosan-9-yl-3-pentan-2-yl-1H-imidazol-3-ium?
2-pentacosan-9-yl-3-pentan-2-yl-1H-imidazol-3-ium has a molecular weight of 489.90 g/mol, XLogP of 11.37, 26 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentacosan-9-yl-3-pentan-2-yl-1H-imidazol-3-ium is sourced from PubChem (CID 69408231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).