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

C31H61N2+ — CID 69409843

IUPAC3-pentadecan-2-yl-2-tridecan-2-yl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCC(C)[n+]1cc[nH]c1C(C)CCCCCCCCCCC
InChIInChI=1S/C31H60N2/c1-5-7-9-11-13-15-16-18-20-22-24-26-30(4)33-28-27-32-31(33)29(3)25-23-21-19-17-14-12-10-8-6-2/h27-30H,5-26H2,1-4H3/p+1
InChIKeyRKOMNGAUFXBFAW-UHFFFAOYSA-O
MW461.84 g/mol
LogP10.59
Rot. Bonds24

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

3-pentadecan-2-yl-2-tridecan-2-yl-1H-imidazol-3-ium (PubChem CID 69409843) has the molecular formula C31H61N2+ and a molecular weight of 461.84 g/mol. Its IUPAC name is 3-pentadecan-2-yl-2-tridecan-2-yl-1H-imidazol-3-ium.

Molecular Properties

Compound Name3-pentadecan-2-yl-2-tridecan-2-yl-1H-imidazol-3-ium
PubChem CID69409843
Molecular FormulaC31H61N2+
Molecular Weight461.84 g/mol
Exact Mass461.48
IUPAC Name3-pentadecan-2-yl-2-tridecan-2-yl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCC(C)[n+]1cc[nH]c1C(C)CCCCCCCCCCC
InChIInChI=1S/C31H60N2/c1-5-7-9-11-13-15-16-18-20-22-24-26-30(4)33-28-27-32-31(33)29(3)25-23-21-19-17-14-12-10-8-6-2/h27-30H,5-26H2,1-4H3/p+1
InChIKeyRKOMNGAUFXBFAW-UHFFFAOYSA-O
XLogP10.59
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.84
LogP ≤ 510.59
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
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-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-pentadecan-2-yl-2-tridecan-2-yl-1H-imidazol-3-ium?
The IUPAC name of 3-pentadecan-2-yl-2-tridecan-2-yl-1H-imidazol-3-ium (CID 69409843) is 3-pentadecan-2-yl-2-tridecan-2-yl-1H-imidazol-3-ium.
What is the SMILES notation for 3-pentadecan-2-yl-2-tridecan-2-yl-1H-imidazol-3-ium?
The canonical SMILES for 3-pentadecan-2-yl-2-tridecan-2-yl-1H-imidazol-3-ium is CCCCCCCCCCCCCC(C)[n+]1cc[nH]c1C(C)CCCCCCCCCCC.
What is the InChIKey of 3-pentadecan-2-yl-2-tridecan-2-yl-1H-imidazol-3-ium?
The InChIKey is RKOMNGAUFXBFAW-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H60N2/c1-5-7-9-11-13-15-16-18-20-22-24-26-30(4)33-28-27-32-31(33)29(3)25-23-21-19-17-14-12-10-8-6-2/h27-30H,5-26H2,1-4H3/p+1.
What are the key properties of 3-pentadecan-2-yl-2-tridecan-2-yl-1H-imidazol-3-ium?
3-pentadecan-2-yl-2-tridecan-2-yl-1H-imidazol-3-ium has a molecular weight of 461.84 g/mol, XLogP of 10.59, 24 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentadecan-2-yl-2-tridecan-2-yl-1H-imidazol-3-ium is sourced from PubChem (CID 69409843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).