2-hexadecan-5-yl-3-nonan-2-yl-1H-imidazol-3-ium

C28H55N2+ — CID 69407992

IUPAC2-hexadecan-5-yl-3-nonan-2-yl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCC(CCCC)c1[nH]cc[n+]1C(C)CCCCCCC
InChIInChI=1S/C28H54N2/c1-5-8-11-13-14-15-16-18-20-23-27(22-10-7-3)28-29-24-25-30(28)26(4)21-19-17-12-9-6-2/h24-27H,5-23H2,1-4H3/p+1
InChIKeyQQZKKTCGLXJVIN-UHFFFAOYSA-O
MW419.76 g/mol
LogP9.42
Rot. Bonds21

About 2-hexadecan-5-yl-3-nonan-2-yl-1H-imidazol-3-ium

2-hexadecan-5-yl-3-nonan-2-yl-1H-imidazol-3-ium (PubChem CID 69407992) has the molecular formula C28H55N2+ and a molecular weight of 419.76 g/mol. Its IUPAC name is 2-hexadecan-5-yl-3-nonan-2-yl-1H-imidazol-3-ium.

Molecular Properties

Compound Name2-hexadecan-5-yl-3-nonan-2-yl-1H-imidazol-3-ium
PubChem CID69407992
Molecular FormulaC28H55N2+
Molecular Weight419.76 g/mol
Exact Mass419.44
IUPAC Name2-hexadecan-5-yl-3-nonan-2-yl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCC(CCCC)c1[nH]cc[n+]1C(C)CCCCCCC
InChIInChI=1S/C28H54N2/c1-5-8-11-13-14-15-16-18-20-23-27(22-10-7-3)28-29-24-25-30(28)26(4)21-19-17-12-9-6-2/h24-27H,5-23H2,1-4H3/p+1
InChIKeyQQZKKTCGLXJVIN-UHFFFAOYSA-O
XLogP9.42
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.76
LogP ≤ 59.42
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-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
3-decan-2-yl-2-tricosan-8-yl-1H-imidazol-3-ium
CID 69406670
2-pentadecan-8-yl-3-tridecan-2-yl-1H-imidazol-3-ium
CID 91308371
3-hexadecan-2-yl-2-pentatriacontan-17-yl-1H-imidazol-3-ium
CID 90782118
3-hexadecan-2-yl-2-pentacosan-9-yl-1H-imidazol-3-ium
CID 69406523
2-hexacosan-11-yl-3-undecan-2-yl-1H-imidazol-3-ium
CID 90948368
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

Frequently Asked Questions

What is the IUPAC name of 2-hexadecan-5-yl-3-nonan-2-yl-1H-imidazol-3-ium?
The IUPAC name of 2-hexadecan-5-yl-3-nonan-2-yl-1H-imidazol-3-ium (CID 69407992) is 2-hexadecan-5-yl-3-nonan-2-yl-1H-imidazol-3-ium.
What is the SMILES notation for 2-hexadecan-5-yl-3-nonan-2-yl-1H-imidazol-3-ium?
The canonical SMILES for 2-hexadecan-5-yl-3-nonan-2-yl-1H-imidazol-3-ium is CCCCCCCCCCCC(CCCC)c1[nH]cc[n+]1C(C)CCCCCCC.
What is the InChIKey of 2-hexadecan-5-yl-3-nonan-2-yl-1H-imidazol-3-ium?
The InChIKey is QQZKKTCGLXJVIN-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H54N2/c1-5-8-11-13-14-15-16-18-20-23-27(22-10-7-3)28-29-24-25-30(28)26(4)21-19-17-12-9-6-2/h24-27H,5-23H2,1-4H3/p+1.
What are the key properties of 2-hexadecan-5-yl-3-nonan-2-yl-1H-imidazol-3-ium?
2-hexadecan-5-yl-3-nonan-2-yl-1H-imidazol-3-ium has a molecular weight of 419.76 g/mol, XLogP of 9.42, 21 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexadecan-5-yl-3-nonan-2-yl-1H-imidazol-3-ium is sourced from PubChem (CID 69407992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).