3-hexadecan-2-yl-2-pentatriacontan-17-yl-1H-imidazol-3-ium

C54H107N2+ — CID 90782118

IUPAC3-hexadecan-2-yl-2-pentatriacontan-17-yl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)c1[nH]cc[n+]1C(C)CCCCCCCCCCCCCC
InChIInChI=1S/C54H106N2/c1-5-8-11-14-17-20-23-26-28-29-31-34-37-40-43-46-49-53(48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2)54-55-50-51-56(54)52(4)47-44-41-38-35-32-25-22-19-16-13-10-7-3/h50-53H,5-49H2,1-4H3/p+1
InChIKeyRQONQSFLWNQRGQ-UHFFFAOYSA-O
MW784.46 g/mol
LogP19.56
Rot. Bonds47

About 3-hexadecan-2-yl-2-pentatriacontan-17-yl-1H-imidazol-3-ium

3-hexadecan-2-yl-2-pentatriacontan-17-yl-1H-imidazol-3-ium (PubChem CID 90782118) has the molecular formula C54H107N2+ and a molecular weight of 784.46 g/mol. Its IUPAC name is 3-hexadecan-2-yl-2-pentatriacontan-17-yl-1H-imidazol-3-ium.

Molecular Properties

Compound Name3-hexadecan-2-yl-2-pentatriacontan-17-yl-1H-imidazol-3-ium
PubChem CID90782118
Molecular FormulaC54H107N2+
Molecular Weight784.46 g/mol
Exact Mass783.84
IUPAC Name3-hexadecan-2-yl-2-pentatriacontan-17-yl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)c1[nH]cc[n+]1C(C)CCCCCCCCCCCCCC
InChIInChI=1S/C54H106N2/c1-5-8-11-14-17-20-23-26-28-29-31-34-37-40-43-46-49-53(48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2)54-55-50-51-56(54)52(4)47-44-41-38-35-32-25-22-19-16-13-10-7-3/h50-53H,5-49H2,1-4H3/p+1
InChIKeyRQONQSFLWNQRGQ-UHFFFAOYSA-O
XLogP19.56
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds47
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.46
LogP ≤ 519.56
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-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-pentacosan-9-yl-1H-imidazol-3-ium
CID 69406523
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
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
3-dodecan-2-yl-2-heptacosan-8-yl-1H-imidazol-3-ium
CID 90752478

Frequently Asked Questions

What is the IUPAC name of 3-hexadecan-2-yl-2-pentatriacontan-17-yl-1H-imidazol-3-ium?
The IUPAC name of 3-hexadecan-2-yl-2-pentatriacontan-17-yl-1H-imidazol-3-ium (CID 90782118) is 3-hexadecan-2-yl-2-pentatriacontan-17-yl-1H-imidazol-3-ium.
What is the SMILES notation for 3-hexadecan-2-yl-2-pentatriacontan-17-yl-1H-imidazol-3-ium?
The canonical SMILES for 3-hexadecan-2-yl-2-pentatriacontan-17-yl-1H-imidazol-3-ium is CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)c1[nH]cc[n+]1C(C)CCCCCCCCCCCCCC.
What is the InChIKey of 3-hexadecan-2-yl-2-pentatriacontan-17-yl-1H-imidazol-3-ium?
The InChIKey is RQONQSFLWNQRGQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C54H106N2/c1-5-8-11-14-17-20-23-26-28-29-31-34-37-40-43-46-49-53(48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2)54-55-50-51-56(54)52(4)47-44-41-38-35-32-25-22-19-16-13-10-7-3/h50-53H,5-49H2,1-4H3/p+1.
What are the key properties of 3-hexadecan-2-yl-2-pentatriacontan-17-yl-1H-imidazol-3-ium?
3-hexadecan-2-yl-2-pentatriacontan-17-yl-1H-imidazol-3-ium has a molecular weight of 784.46 g/mol, XLogP of 19.56, 47 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-pentatriacontan-17-yl-1H-imidazol-3-ium is sourced from PubChem (CID 90782118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).