3-hexadecan-2-yl-2-pentacosan-9-yl-1H-imidazol-3-ium

C44H87N2+ — CID 69406523

IUPAC3-hexadecan-2-yl-2-pentacosan-9-yl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCC)c1[nH]cc[n+]1C(C)CCCCCCCCCCCCCC
InChIInChI=1S/C44H86N2/c1-5-8-11-14-17-19-21-23-24-26-28-30-33-36-39-43(38-35-32-16-13-10-7-3)44-45-40-41-46(44)42(4)37-34-31-29-27-25-22-20-18-15-12-9-6-2/h40-43H,5-39H2,1-4H3/p+1
InChIKeyNLWRVUMHLCKGQM-UHFFFAOYSA-O
MW644.19 g/mol
LogP15.66
Rot. Bonds37

About 3-hexadecan-2-yl-2-pentacosan-9-yl-1H-imidazol-3-ium

3-hexadecan-2-yl-2-pentacosan-9-yl-1H-imidazol-3-ium (PubChem CID 69406523) has the molecular formula C44H87N2+ and a molecular weight of 644.19 g/mol. Its IUPAC name is 3-hexadecan-2-yl-2-pentacosan-9-yl-1H-imidazol-3-ium.

Molecular Properties

Compound Name3-hexadecan-2-yl-2-pentacosan-9-yl-1H-imidazol-3-ium
PubChem CID69406523
Molecular FormulaC44H87N2+
Molecular Weight644.19 g/mol
Exact Mass643.69
IUPAC Name3-hexadecan-2-yl-2-pentacosan-9-yl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCC)c1[nH]cc[n+]1C(C)CCCCCCCCCCCCCC
InChIInChI=1S/C44H86N2/c1-5-8-11-14-17-19-21-23-24-26-28-30-33-36-39-43(38-35-32-16-13-10-7-3)44-45-40-41-46(44)42(4)37-34-31-29-27-25-22-20-18-15-12-9-6-2/h40-43H,5-39H2,1-4H3/p+1
InChIKeyNLWRVUMHLCKGQM-UHFFFAOYSA-O
XLogP15.66
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds37
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.19
LogP ≤ 515.66
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-pentatriacontan-17-yl-1H-imidazol-3-ium
CID 90782118
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-pentacosan-9-yl-1H-imidazol-3-ium?
The IUPAC name of 3-hexadecan-2-yl-2-pentacosan-9-yl-1H-imidazol-3-ium (CID 69406523) is 3-hexadecan-2-yl-2-pentacosan-9-yl-1H-imidazol-3-ium.
What is the SMILES notation for 3-hexadecan-2-yl-2-pentacosan-9-yl-1H-imidazol-3-ium?
The canonical SMILES for 3-hexadecan-2-yl-2-pentacosan-9-yl-1H-imidazol-3-ium is CCCCCCCCCCCCCCCCC(CCCCCCCC)c1[nH]cc[n+]1C(C)CCCCCCCCCCCCCC.
What is the InChIKey of 3-hexadecan-2-yl-2-pentacosan-9-yl-1H-imidazol-3-ium?
The InChIKey is NLWRVUMHLCKGQM-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H86N2/c1-5-8-11-14-17-19-21-23-24-26-28-30-33-36-39-43(38-35-32-16-13-10-7-3)44-45-40-41-46(44)42(4)37-34-31-29-27-25-22-20-18-15-12-9-6-2/h40-43H,5-39H2,1-4H3/p+1.
What are the key properties of 3-hexadecan-2-yl-2-pentacosan-9-yl-1H-imidazol-3-ium?
3-hexadecan-2-yl-2-pentacosan-9-yl-1H-imidazol-3-ium has a molecular weight of 644.19 g/mol, XLogP of 15.66, 37 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-pentacosan-9-yl-1H-imidazol-3-ium is sourced from PubChem (CID 69406523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).