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

C36H71N2+ — CID 91137788

IUPAC2-octadecan-2-yl-3-pentadecan-2-yl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCCC(C)c1[nH]cc[n+]1C(C)CCCCCCCCCCCCC
InChIInChI=1S/C36H70N2/c1-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-34(3)36-37-32-33-38(36)35(4)31-29-27-25-23-20-16-14-12-10-8-6-2/h32-35H,5-31H2,1-4H3/p+1
InChIKeyVJRWBKCWNSWSMZ-UHFFFAOYSA-O
MW531.98 g/mol
LogP12.54
Rot. Bonds29

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

2-octadecan-2-yl-3-pentadecan-2-yl-1H-imidazol-3-ium (PubChem CID 91137788) has the molecular formula C36H71N2+ and a molecular weight of 531.98 g/mol. Its IUPAC name is 2-octadecan-2-yl-3-pentadecan-2-yl-1H-imidazol-3-ium.

Molecular Properties

Compound Name2-octadecan-2-yl-3-pentadecan-2-yl-1H-imidazol-3-ium
PubChem CID91137788
Molecular FormulaC36H71N2+
Molecular Weight531.98 g/mol
Exact Mass531.56
IUPAC Name2-octadecan-2-yl-3-pentadecan-2-yl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCCC(C)c1[nH]cc[n+]1C(C)CCCCCCCCCCCCC
InChIInChI=1S/C36H70N2/c1-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-34(3)36-37-32-33-38(36)35(4)31-29-27-25-23-20-16-14-12-10-8-6-2/h32-35H,5-31H2,1-4H3/p+1
InChIKeyVJRWBKCWNSWSMZ-UHFFFAOYSA-O
XLogP12.54
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds29
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.98
LogP ≤ 512.54
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-octadecan-2-yl-3-pentadecan-2-yl-1H-imidazol-3-ium with MolForge

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Launch Full Analysis

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-octadecan-2-yl-1H-imidazol-3-ium
CID 69410184
3-nonadecan-2-yl-2-tridecan-2-yl-1H-imidazol-3-ium
CID 69408933
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-octadecan-2-yl-3-pentadecan-2-yl-1H-imidazol-3-ium?
The IUPAC name of 2-octadecan-2-yl-3-pentadecan-2-yl-1H-imidazol-3-ium (CID 91137788) is 2-octadecan-2-yl-3-pentadecan-2-yl-1H-imidazol-3-ium.
What is the SMILES notation for 2-octadecan-2-yl-3-pentadecan-2-yl-1H-imidazol-3-ium?
The canonical SMILES for 2-octadecan-2-yl-3-pentadecan-2-yl-1H-imidazol-3-ium is CCCCCCCCCCCCCCCCC(C)c1[nH]cc[n+]1C(C)CCCCCCCCCCCCC.
What is the InChIKey of 2-octadecan-2-yl-3-pentadecan-2-yl-1H-imidazol-3-ium?
The InChIKey is VJRWBKCWNSWSMZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H70N2/c1-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-34(3)36-37-32-33-38(36)35(4)31-29-27-25-23-20-16-14-12-10-8-6-2/h32-35H,5-31H2,1-4H3/p+1.
What are the key properties of 2-octadecan-2-yl-3-pentadecan-2-yl-1H-imidazol-3-ium?
2-octadecan-2-yl-3-pentadecan-2-yl-1H-imidazol-3-ium has a molecular weight of 531.98 g/mol, XLogP of 12.54, 29 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octadecan-2-yl-3-pentadecan-2-yl-1H-imidazol-3-ium is sourced from PubChem (CID 91137788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).