2-hexacosan-11-yl-3-undecan-2-yl-1H-imidazol-3-ium

C40H79N2+ — CID 90948368

IUPAC2-hexacosan-11-yl-3-undecan-2-yl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCC(CCCCCCCCCC)c1[nH]cc[n+]1C(C)CCCCCCCCC
InChIInChI=1S/C40H78N2/c1-5-8-11-14-17-19-20-21-22-23-26-29-32-35-39(34-31-28-25-18-15-12-9-6-2)40-41-36-37-42(40)38(4)33-30-27-24-16-13-10-7-3/h36-39H,5-35H2,1-4H3/p+1
InChIKeyWAWTVTIXTYTJLU-UHFFFAOYSA-O
MW588.09 g/mol
LogP14.10
Rot. Bonds33

About 2-hexacosan-11-yl-3-undecan-2-yl-1H-imidazol-3-ium

2-hexacosan-11-yl-3-undecan-2-yl-1H-imidazol-3-ium (PubChem CID 90948368) has the molecular formula C40H79N2+ and a molecular weight of 588.09 g/mol. Its IUPAC name is 2-hexacosan-11-yl-3-undecan-2-yl-1H-imidazol-3-ium.

Molecular Properties

Compound Name2-hexacosan-11-yl-3-undecan-2-yl-1H-imidazol-3-ium
PubChem CID90948368
Molecular FormulaC40H79N2+
Molecular Weight588.09 g/mol
Exact Mass587.62
IUPAC Name2-hexacosan-11-yl-3-undecan-2-yl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCC(CCCCCCCCCC)c1[nH]cc[n+]1C(C)CCCCCCCCC
InChIInChI=1S/C40H78N2/c1-5-8-11-14-17-19-20-21-22-23-26-29-32-35-39(34-31-28-25-18-15-12-9-6-2)40-41-36-37-42(40)38(4)33-30-27-24-16-13-10-7-3/h36-39H,5-35H2,1-4H3/p+1
InChIKeyWAWTVTIXTYTJLU-UHFFFAOYSA-O
XLogP14.10
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds33
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.09
LogP ≤ 514.10
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'}

Analyze 2-hexacosan-11-yl-3-undecan-2-yl-1H-imidazol-3-ium with MolForge

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Related Compounds

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
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
2-hexadecan-8-yl-3-nonadecan-2-yl-1H-imidazol-3-ium
CID 91524207
2-dotriacontan-16-yl-3-tetradecan-2-yl-1H-imidazol-3-ium
CID 91370110
3-heptadecan-2-yl-2-tricosan-10-yl-1H-imidazol-3-ium
CID 91112647
3-dodecan-2-yl-2-heptacosan-8-yl-1H-imidazol-3-ium
CID 90752478

Frequently Asked Questions

What is the IUPAC name of 2-hexacosan-11-yl-3-undecan-2-yl-1H-imidazol-3-ium?
The IUPAC name of 2-hexacosan-11-yl-3-undecan-2-yl-1H-imidazol-3-ium (CID 90948368) is 2-hexacosan-11-yl-3-undecan-2-yl-1H-imidazol-3-ium.
What is the SMILES notation for 2-hexacosan-11-yl-3-undecan-2-yl-1H-imidazol-3-ium?
The canonical SMILES for 2-hexacosan-11-yl-3-undecan-2-yl-1H-imidazol-3-ium is CCCCCCCCCCCCCCCC(CCCCCCCCCC)c1[nH]cc[n+]1C(C)CCCCCCCCC.
What is the InChIKey of 2-hexacosan-11-yl-3-undecan-2-yl-1H-imidazol-3-ium?
The InChIKey is WAWTVTIXTYTJLU-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H78N2/c1-5-8-11-14-17-19-20-21-22-23-26-29-32-35-39(34-31-28-25-18-15-12-9-6-2)40-41-36-37-42(40)38(4)33-30-27-24-16-13-10-7-3/h36-39H,5-35H2,1-4H3/p+1.
What are the key properties of 2-hexacosan-11-yl-3-undecan-2-yl-1H-imidazol-3-ium?
2-hexacosan-11-yl-3-undecan-2-yl-1H-imidazol-3-ium has a molecular weight of 588.09 g/mol, XLogP of 14.10, 33 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexacosan-11-yl-3-undecan-2-yl-1H-imidazol-3-ium is sourced from PubChem (CID 90948368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).