3-nonadecan-2-yl-2-octadecan-2-yl-1H-imidazol-3-ium

C40H79N2+ — CID 69410184

IUPAC3-nonadecan-2-yl-2-octadecan-2-yl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCC(C)[n+]1cc[nH]c1C(C)CCCCCCCCCCCCCCCC
InChIInChI=1S/C40H78N2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(4)42-37-36-41-40(42)38(3)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h36-39H,5-35H2,1-4H3/p+1
InChIKeyWIBFXGWNCPCITI-UHFFFAOYSA-O
MW588.09 g/mol
LogP14.10
Rot. Bonds33

About 3-nonadecan-2-yl-2-octadecan-2-yl-1H-imidazol-3-ium

3-nonadecan-2-yl-2-octadecan-2-yl-1H-imidazol-3-ium (PubChem CID 69410184) has the molecular formula C40H79N2+ and a molecular weight of 588.09 g/mol. Its IUPAC name is 3-nonadecan-2-yl-2-octadecan-2-yl-1H-imidazol-3-ium.

Molecular Properties

Compound Name3-nonadecan-2-yl-2-octadecan-2-yl-1H-imidazol-3-ium
PubChem CID69410184
Molecular FormulaC40H79N2+
Molecular Weight588.09 g/mol
Exact Mass587.62
IUPAC Name3-nonadecan-2-yl-2-octadecan-2-yl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCC(C)[n+]1cc[nH]c1C(C)CCCCCCCCCCCCCCCC
InChIInChI=1S/C40H78N2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(4)42-37-36-41-40(42)38(3)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h36-39H,5-35H2,1-4H3/p+1
InChIKeyWIBFXGWNCPCITI-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'}

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Related Compounds

3-decan-2-yl-2-tetradecan-2-yl-1H-imidazol-3-ium
CID 90926845
3-pentadecan-2-yl-2-tridecan-2-yl-1H-imidazol-3-ium
CID 69409843
2-dodecan-2-yl-3-heptadecan-2-yl-1H-imidazol-3-ium
CID 69406006
3-heptadecan-2-yl-2-hexadecan-2-yl-1H-imidazol-3-ium
CID 69408352
2,3-di(nonadecan-2-yl)-1H-imidazol-3-ium
CID 69408484
3-nonadecan-2-yl-2-tridecan-2-yl-1H-imidazol-3-ium
CID 69408933
2-octadecan-2-yl-3-pentadecan-2-yl-1H-imidazol-3-ium
CID 91137788
2-heptan-2-yl-3-tetradecan-2-yl-1H-imidazol-3-ium
CID 69408334
3-pentadecan-2-yl-2-undecan-2-yl-1H-imidazol-3-ium
CID 91011613
3-dodecan-2-yl-2-tricosan-11-yl-1H-imidazol-3-ium
CID 69404319
3-heptan-2-yl-2-pentacosan-10-yl-1H-imidazol-3-ium
CID 91288650
3-pentadecan-2-yl-2-pentadecan-6-yl-1H-imidazol-3-ium
CID 91005121

Frequently Asked Questions

What is the IUPAC name of 3-nonadecan-2-yl-2-octadecan-2-yl-1H-imidazol-3-ium?
The IUPAC name of 3-nonadecan-2-yl-2-octadecan-2-yl-1H-imidazol-3-ium (CID 69410184) is 3-nonadecan-2-yl-2-octadecan-2-yl-1H-imidazol-3-ium.
What is the SMILES notation for 3-nonadecan-2-yl-2-octadecan-2-yl-1H-imidazol-3-ium?
The canonical SMILES for 3-nonadecan-2-yl-2-octadecan-2-yl-1H-imidazol-3-ium is CCCCCCCCCCCCCCCCCC(C)[n+]1cc[nH]c1C(C)CCCCCCCCCCCCCCCC.
What is the InChIKey of 3-nonadecan-2-yl-2-octadecan-2-yl-1H-imidazol-3-ium?
The InChIKey is WIBFXGWNCPCITI-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H78N2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(4)42-37-36-41-40(42)38(3)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h36-39H,5-35H2,1-4H3/p+1.
What are the key properties of 3-nonadecan-2-yl-2-octadecan-2-yl-1H-imidazol-3-ium?
3-nonadecan-2-yl-2-octadecan-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 3-nonadecan-2-yl-2-octadecan-2-yl-1H-imidazol-3-ium is sourced from PubChem (CID 69410184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).