2,3-di(nonadecan-2-yl)-1H-imidazol-3-ium

C41H81N2+ — CID 69408484

IUPAC2,3-di(nonadecan-2-yl)-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCC(C)c1[nH]cc[n+]1C(C)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H80N2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(3)41-42-37-38-43(41)40(4)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h37-40H,5-36H2,1-4H3/p+1
InChIKeyASXYELMBZAQFIT-UHFFFAOYSA-O
MW602.11 g/mol
LogP14.49
Rot. Bonds34

About 2,3-di(nonadecan-2-yl)-1H-imidazol-3-ium

2,3-di(nonadecan-2-yl)-1H-imidazol-3-ium (PubChem CID 69408484) has the molecular formula C41H81N2+ and a molecular weight of 602.11 g/mol. Its IUPAC name is 2,3-di(nonadecan-2-yl)-1H-imidazol-3-ium.

Molecular Properties

Compound Name2,3-di(nonadecan-2-yl)-1H-imidazol-3-ium
PubChem CID69408484
Molecular FormulaC41H81N2+
Molecular Weight602.11 g/mol
Exact Mass601.64
IUPAC Name2,3-di(nonadecan-2-yl)-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCC(C)c1[nH]cc[n+]1C(C)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H80N2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(3)41-42-37-38-43(41)40(4)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h37-40H,5-36H2,1-4H3/p+1
InChIKeyASXYELMBZAQFIT-UHFFFAOYSA-O
XLogP14.49
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds34
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.11
LogP ≤ 514.49
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
3-nonadecan-2-yl-2-octadecan-2-yl-1H-imidazol-3-ium
CID 69410184
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 2,3-di(nonadecan-2-yl)-1H-imidazol-3-ium?
The IUPAC name of 2,3-di(nonadecan-2-yl)-1H-imidazol-3-ium (CID 69408484) is 2,3-di(nonadecan-2-yl)-1H-imidazol-3-ium.
What is the SMILES notation for 2,3-di(nonadecan-2-yl)-1H-imidazol-3-ium?
The canonical SMILES for 2,3-di(nonadecan-2-yl)-1H-imidazol-3-ium is CCCCCCCCCCCCCCCCCC(C)c1[nH]cc[n+]1C(C)CCCCCCCCCCCCCCCCC.
What is the InChIKey of 2,3-di(nonadecan-2-yl)-1H-imidazol-3-ium?
The InChIKey is ASXYELMBZAQFIT-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H80N2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(3)41-42-37-38-43(41)40(4)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h37-40H,5-36H2,1-4H3/p+1.
What are the key properties of 2,3-di(nonadecan-2-yl)-1H-imidazol-3-ium?
2,3-di(nonadecan-2-yl)-1H-imidazol-3-ium has a molecular weight of 602.11 g/mol, XLogP of 14.49, 34 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-di(nonadecan-2-yl)-1H-imidazol-3-ium is sourced from PubChem (CID 69408484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).