2-hexadecan-3-yl-3-hexan-2-yl-1H-imidazol-3-ium

C25H49N2+ — CID 90846522

IUPAC2-hexadecan-3-yl-3-hexan-2-yl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCC(CC)c1[nH]cc[n+]1C(C)CCCC
InChIInChI=1S/C25H48N2/c1-5-8-10-11-12-13-14-15-16-17-18-20-24(7-3)25-26-21-22-27(25)23(4)19-9-6-2/h21-24H,5-20H2,1-4H3/p+1
InChIKeyLUMXOYISEWJMPL-UHFFFAOYSA-O
MW377.68 g/mol
LogP8.25
Rot. Bonds18

About 2-hexadecan-3-yl-3-hexan-2-yl-1H-imidazol-3-ium

2-hexadecan-3-yl-3-hexan-2-yl-1H-imidazol-3-ium (PubChem CID 90846522) has the molecular formula C25H49N2+ and a molecular weight of 377.68 g/mol. Its IUPAC name is 2-hexadecan-3-yl-3-hexan-2-yl-1H-imidazol-3-ium.

Molecular Properties

Compound Name2-hexadecan-3-yl-3-hexan-2-yl-1H-imidazol-3-ium
PubChem CID90846522
Molecular FormulaC25H49N2+
Molecular Weight377.68 g/mol
Exact Mass377.39
IUPAC Name2-hexadecan-3-yl-3-hexan-2-yl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCC(CC)c1[nH]cc[n+]1C(C)CCCC
InChIInChI=1S/C25H48N2/c1-5-8-10-11-12-13-14-15-16-17-18-20-24(7-3)25-26-21-22-27(25)23(4)19-9-6-2/h21-24H,5-20H2,1-4H3/p+1
InChIKeyLUMXOYISEWJMPL-UHFFFAOYSA-O
XLogP8.25
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.68
LogP ≤ 58.25
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

2-heptan-3-yl-3-nonadecan-2-yl-1H-imidazol-3-ium
CID 91164300
2-docosan-3-yl-3-nonan-2-yl-1H-imidazol-3-ium
CID 90894812
2-dodecan-3-yl-3-nonadecan-2-yl-1H-imidazol-3-ium
CID 90691929
3-octadecan-2-yl-2-octadecan-3-yl-1H-imidazol-3-ium
CID 69406769
2-hexadecan-3-yl-3-pentan-2-yl-1H-imidazol-3-ium
CID 91471968
2-hexadecan-5-yl-3-nonan-2-yl-1H-imidazol-3-ium
CID 69407992
2-docosan-5-yl-3-hexan-2-yl-1H-imidazol-3-ium
CID 91344722
3-dodecan-2-yl-2-icosan-7-yl-1H-imidazol-3-ium
CID 90803256
2-docosan-11-yl-3-tridecan-2-yl-1H-imidazol-3-ium
CID 91305611
3-heptadecan-2-yl-2-octacosan-12-yl-1H-imidazol-3-ium
CID 91103413
2-icosan-8-yl-3-undecan-2-yl-1H-imidazol-3-ium
CID 90875198
2-hexacosan-11-yl-3-undecan-2-yl-1H-imidazol-3-ium
CID 90948368

Frequently Asked Questions

What is the IUPAC name of 2-hexadecan-3-yl-3-hexan-2-yl-1H-imidazol-3-ium?
The IUPAC name of 2-hexadecan-3-yl-3-hexan-2-yl-1H-imidazol-3-ium (CID 90846522) is 2-hexadecan-3-yl-3-hexan-2-yl-1H-imidazol-3-ium.
What is the SMILES notation for 2-hexadecan-3-yl-3-hexan-2-yl-1H-imidazol-3-ium?
The canonical SMILES for 2-hexadecan-3-yl-3-hexan-2-yl-1H-imidazol-3-ium is CCCCCCCCCCCCCC(CC)c1[nH]cc[n+]1C(C)CCCC.
What is the InChIKey of 2-hexadecan-3-yl-3-hexan-2-yl-1H-imidazol-3-ium?
The InChIKey is LUMXOYISEWJMPL-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H48N2/c1-5-8-10-11-12-13-14-15-16-17-18-20-24(7-3)25-26-21-22-27(25)23(4)19-9-6-2/h21-24H,5-20H2,1-4H3/p+1.
What are the key properties of 2-hexadecan-3-yl-3-hexan-2-yl-1H-imidazol-3-ium?
2-hexadecan-3-yl-3-hexan-2-yl-1H-imidazol-3-ium has a molecular weight of 377.68 g/mol, XLogP of 8.25, 18 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexadecan-3-yl-3-hexan-2-yl-1H-imidazol-3-ium is sourced from PubChem (CID 90846522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).