2-heptacosan-11-yl-3-pentan-2-yl-1H-imidazol-3-ium

C35H69N2+ — CID 90748200

IUPAC2-heptacosan-11-yl-3-pentan-2-yl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCCCC)c1[nH]cc[n+]1C(C)CCC
InChIInChI=1S/C35H68N2/c1-5-8-10-12-14-16-17-18-19-20-21-23-25-27-30-34(29-26-24-22-15-13-11-9-6-2)35-36-31-32-37(35)33(4)28-7-3/h31-34H,5-30H2,1-4H3/p+1
InChIKeyOVUSCYHUUMYUTG-UHFFFAOYSA-O
MW517.95 g/mol
LogP12.15
Rot. Bonds28

About 2-heptacosan-11-yl-3-pentan-2-yl-1H-imidazol-3-ium

2-heptacosan-11-yl-3-pentan-2-yl-1H-imidazol-3-ium (PubChem CID 90748200) has the molecular formula C35H69N2+ and a molecular weight of 517.95 g/mol. Its IUPAC name is 2-heptacosan-11-yl-3-pentan-2-yl-1H-imidazol-3-ium.

Molecular Properties

Compound Name2-heptacosan-11-yl-3-pentan-2-yl-1H-imidazol-3-ium
PubChem CID90748200
Molecular FormulaC35H69N2+
Molecular Weight517.95 g/mol
Exact Mass517.55
IUPAC Name2-heptacosan-11-yl-3-pentan-2-yl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCCCC)c1[nH]cc[n+]1C(C)CCC
InChIInChI=1S/C35H68N2/c1-5-8-10-12-14-16-17-18-19-20-21-23-25-27-30-34(29-26-24-22-15-13-11-9-6-2)35-36-31-32-37(35)33(4)28-7-3/h31-34H,5-30H2,1-4H3/p+1
InChIKeyOVUSCYHUUMYUTG-UHFFFAOYSA-O
XLogP12.15
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds28
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.95
LogP ≤ 512.15
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-pentacosan-9-yl-3-pentan-2-yl-1H-imidazol-3-ium
CID 69408231
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
3-decan-2-yl-2-tricosan-8-yl-1H-imidazol-3-ium
CID 69406670
2-pentadecan-8-yl-3-tridecan-2-yl-1H-imidazol-3-ium
CID 91308371
3-hexadecan-2-yl-2-pentatriacontan-17-yl-1H-imidazol-3-ium
CID 90782118
3-hexadecan-2-yl-2-pentacosan-9-yl-1H-imidazol-3-ium
CID 69406523

Frequently Asked Questions

What is the IUPAC name of 2-heptacosan-11-yl-3-pentan-2-yl-1H-imidazol-3-ium?
The IUPAC name of 2-heptacosan-11-yl-3-pentan-2-yl-1H-imidazol-3-ium (CID 90748200) is 2-heptacosan-11-yl-3-pentan-2-yl-1H-imidazol-3-ium.
What is the SMILES notation for 2-heptacosan-11-yl-3-pentan-2-yl-1H-imidazol-3-ium?
The canonical SMILES for 2-heptacosan-11-yl-3-pentan-2-yl-1H-imidazol-3-ium is CCCCCCCCCCCCCCCCC(CCCCCCCCCC)c1[nH]cc[n+]1C(C)CCC.
What is the InChIKey of 2-heptacosan-11-yl-3-pentan-2-yl-1H-imidazol-3-ium?
The InChIKey is OVUSCYHUUMYUTG-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H68N2/c1-5-8-10-12-14-16-17-18-19-20-21-23-25-27-30-34(29-26-24-22-15-13-11-9-6-2)35-36-31-32-37(35)33(4)28-7-3/h31-34H,5-30H2,1-4H3/p+1.
What are the key properties of 2-heptacosan-11-yl-3-pentan-2-yl-1H-imidazol-3-ium?
2-heptacosan-11-yl-3-pentan-2-yl-1H-imidazol-3-ium has a molecular weight of 517.95 g/mol, XLogP of 12.15, 28 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptacosan-11-yl-3-pentan-2-yl-1H-imidazol-3-ium is sourced from PubChem (CID 90748200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).