3-hexadecan-2-yl-2-icosan-4-yl-1H-imidazol-3-ium

C39H77N2+ — CID 90854114

IUPAC3-hexadecan-2-yl-2-icosan-4-yl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCCC(CCC)c1[nH]cc[n+]1C(C)CCCCCCCCCCCCCC
InChIInChI=1S/C39H76N2/c1-5-8-10-12-14-16-18-20-21-23-25-27-29-31-34-38(32-7-3)39-40-35-36-41(39)37(4)33-30-28-26-24-22-19-17-15-13-11-9-6-2/h35-38H,5-34H2,1-4H3/p+1
InChIKeyGMZZRXMCKCRIIL-UHFFFAOYSA-O
MW574.06 g/mol
LogP13.71
Rot. Bonds32

About 3-hexadecan-2-yl-2-icosan-4-yl-1H-imidazol-3-ium

3-hexadecan-2-yl-2-icosan-4-yl-1H-imidazol-3-ium (PubChem CID 90854114) has the molecular formula C39H77N2+ and a molecular weight of 574.06 g/mol. Its IUPAC name is 3-hexadecan-2-yl-2-icosan-4-yl-1H-imidazol-3-ium.

Molecular Properties

Compound Name3-hexadecan-2-yl-2-icosan-4-yl-1H-imidazol-3-ium
PubChem CID90854114
Molecular FormulaC39H77N2+
Molecular Weight574.06 g/mol
Exact Mass573.61
IUPAC Name3-hexadecan-2-yl-2-icosan-4-yl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCCC(CCC)c1[nH]cc[n+]1C(C)CCCCCCCCCCCCCC
InChIInChI=1S/C39H76N2/c1-5-8-10-12-14-16-18-20-21-23-25-27-29-31-34-38(32-7-3)39-40-35-36-41(39)37(4)33-30-28-26-24-22-19-17-15-13-11-9-6-2/h35-38H,5-34H2,1-4H3/p+1
InChIKeyGMZZRXMCKCRIIL-UHFFFAOYSA-O
XLogP13.71
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds32
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.06
LogP ≤ 513.71
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-octadecan-2-yl-2-undecan-4-yl-1H-imidazol-3-ium
CID 91053515
2-henicosan-4-yl-3-pentadecan-2-yl-1H-imidazol-3-ium
CID 91092852
2-decan-4-yl-3-heptadecan-2-yl-1H-imidazol-3-ium
CID 69408838
2-heptacosan-14-yl-3-heptan-2-yl-1H-imidazol-3-ium
CID 90757914
2-icosan-8-yl-3-nonan-2-yl-1H-imidazol-3-ium
CID 90761954
2-icosan-8-yl-3-undecan-2-yl-1H-imidazol-3-ium
CID 90875198
2-hexacosan-13-yl-3-tridecan-2-yl-1H-imidazol-3-ium
CID 91560255
2-henicosan-8-yl-3-octan-2-yl-1H-imidazol-3-ium
CID 91193154
2-pentacosan-10-yl-3-tridecan-2-yl-1H-imidazol-3-ium
CID 90986638
2-hexadecan-8-yl-3-nonadecan-2-yl-1H-imidazol-3-ium
CID 91524207
2-dotriacontan-16-yl-3-tetradecan-2-yl-1H-imidazol-3-ium
CID 91370110
3-heptadecan-2-yl-2-tricosan-10-yl-1H-imidazol-3-ium
CID 91112647

Frequently Asked Questions

What is the IUPAC name of 3-hexadecan-2-yl-2-icosan-4-yl-1H-imidazol-3-ium?
The IUPAC name of 3-hexadecan-2-yl-2-icosan-4-yl-1H-imidazol-3-ium (CID 90854114) is 3-hexadecan-2-yl-2-icosan-4-yl-1H-imidazol-3-ium.
What is the SMILES notation for 3-hexadecan-2-yl-2-icosan-4-yl-1H-imidazol-3-ium?
The canonical SMILES for 3-hexadecan-2-yl-2-icosan-4-yl-1H-imidazol-3-ium is CCCCCCCCCCCCCCCCC(CCC)c1[nH]cc[n+]1C(C)CCCCCCCCCCCCCC.
What is the InChIKey of 3-hexadecan-2-yl-2-icosan-4-yl-1H-imidazol-3-ium?
The InChIKey is GMZZRXMCKCRIIL-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H76N2/c1-5-8-10-12-14-16-18-20-21-23-25-27-29-31-34-38(32-7-3)39-40-35-36-41(39)37(4)33-30-28-26-24-22-19-17-15-13-11-9-6-2/h35-38H,5-34H2,1-4H3/p+1.
What are the key properties of 3-hexadecan-2-yl-2-icosan-4-yl-1H-imidazol-3-ium?
3-hexadecan-2-yl-2-icosan-4-yl-1H-imidazol-3-ium has a molecular weight of 574.06 g/mol, XLogP of 13.71, 32 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexadecan-2-yl-2-icosan-4-yl-1H-imidazol-3-ium is sourced from PubChem (CID 90854114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).