2-heptan-2-yl-3-tetradecan-2-yl-1H-imidazol-3-ium

C24H47N2+ — CID 69408334

IUPAC2-heptan-2-yl-3-tetradecan-2-yl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCC(C)[n+]1cc[nH]c1C(C)CCCCC
InChIInChI=1S/C24H46N2/c1-5-7-9-10-11-12-13-14-15-17-19-23(4)26-21-20-25-24(26)22(3)18-16-8-6-2/h20-23H,5-19H2,1-4H3/p+1
InChIKeyOXIWRNCJLZFKDF-UHFFFAOYSA-O
MW363.65 g/mol
LogP7.86
Rot. Bonds17

About 2-heptan-2-yl-3-tetradecan-2-yl-1H-imidazol-3-ium

2-heptan-2-yl-3-tetradecan-2-yl-1H-imidazol-3-ium (PubChem CID 69408334) has the molecular formula C24H47N2+ and a molecular weight of 363.65 g/mol. Its IUPAC name is 2-heptan-2-yl-3-tetradecan-2-yl-1H-imidazol-3-ium.

Molecular Properties

Compound Name2-heptan-2-yl-3-tetradecan-2-yl-1H-imidazol-3-ium
PubChem CID69408334
Molecular FormulaC24H47N2+
Molecular Weight363.65 g/mol
Exact Mass363.37
IUPAC Name2-heptan-2-yl-3-tetradecan-2-yl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCC(C)[n+]1cc[nH]c1C(C)CCCCC
InChIInChI=1S/C24H46N2/c1-5-7-9-10-11-12-13-14-15-17-19-23(4)26-21-20-25-24(26)22(3)18-16-8-6-2/h20-23H,5-19H2,1-4H3/p+1
InChIKeyOXIWRNCJLZFKDF-UHFFFAOYSA-O
XLogP7.86
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.65
LogP ≤ 57.86
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-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
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-heptan-2-yl-3-tetradecan-2-yl-1H-imidazol-3-ium?
The IUPAC name of 2-heptan-2-yl-3-tetradecan-2-yl-1H-imidazol-3-ium (CID 69408334) is 2-heptan-2-yl-3-tetradecan-2-yl-1H-imidazol-3-ium.
What is the SMILES notation for 2-heptan-2-yl-3-tetradecan-2-yl-1H-imidazol-3-ium?
The canonical SMILES for 2-heptan-2-yl-3-tetradecan-2-yl-1H-imidazol-3-ium is CCCCCCCCCCCCC(C)[n+]1cc[nH]c1C(C)CCCCC.
What is the InChIKey of 2-heptan-2-yl-3-tetradecan-2-yl-1H-imidazol-3-ium?
The InChIKey is OXIWRNCJLZFKDF-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H46N2/c1-5-7-9-10-11-12-13-14-15-17-19-23(4)26-21-20-25-24(26)22(3)18-16-8-6-2/h20-23H,5-19H2,1-4H3/p+1.
What are the key properties of 2-heptan-2-yl-3-tetradecan-2-yl-1H-imidazol-3-ium?
2-heptan-2-yl-3-tetradecan-2-yl-1H-imidazol-3-ium has a molecular weight of 363.65 g/mol, XLogP of 7.86, 17 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptan-2-yl-3-tetradecan-2-yl-1H-imidazol-3-ium is sourced from PubChem (CID 69408334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).