2-(4-heptacosan-9-ylphenyl)imidazol-2-ylium

C36H61N2+ — CID 91107689

IUPAC2-(4-heptacosan-9-ylphenyl)imidazol-2-ylium
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCC)c1ccc([C+]2N=CC=N2)cc1
InChIInChI=1S/C36H61N2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-33(25-23-21-10-8-6-4-2)34-27-29-35(30-28-34)36-37-31-32-38-36/h27-33H,3-26H2,1-2H3/q+1
InChIKeyYFKSAHFICUQXPW-UHFFFAOYSA-N
MW521.90 g/mol
LogP12.17
Rot. Bonds26

About 2-(4-heptacosan-9-ylphenyl)imidazol-2-ylium

2-(4-heptacosan-9-ylphenyl)imidazol-2-ylium (PubChem CID 91107689) has the molecular formula C36H61N2+ and a molecular weight of 521.90 g/mol. Its IUPAC name is 2-(4-heptacosan-9-ylphenyl)imidazol-2-ylium.

Molecular Properties

Compound Name2-(4-heptacosan-9-ylphenyl)imidazol-2-ylium
PubChem CID91107689
Molecular FormulaC36H61N2+
Molecular Weight521.90 g/mol
Exact Mass521.48
IUPAC Name2-(4-heptacosan-9-ylphenyl)imidazol-2-ylium
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCC)c1ccc([C+]2N=CC=N2)cc1
InChIInChI=1S/C36H61N2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-33(25-23-21-10-8-6-4-2)34-27-29-35(30-28-34)36-37-31-32-38-36/h27-33H,3-26H2,1-2H3/q+1
InChIKeyYFKSAHFICUQXPW-UHFFFAOYSA-N
XLogP12.17
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.90
LogP ≤ 512.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

(4-dodecan-6-ylphenyl)methanamine
CID 130348260
4-hexadecan-7-ylphenol
CID 71320883
icosan-10-ylbenzene
CID 54351357
hentriacontan-13-ylbenzene
CID 91306613
1-methyl-4-undecan-6-ylbenzene
CID 54207407
4-undecan-6-ylphenol
CID 66867197
1-ethyl-4-undecan-4-ylbenzene
CID 14568440
4-dodecan-6-ylbenzonitrile
CID 143747223
1-(1-chlorododecan-2-yl)-4-fluorobenzene
CID 79437415
4-dodecan-3-ylphenol
CID 12820022
sodium 4-octadecan-7-ylbenzenesulfonate
CID 101426973
sodium 4-pentadecan-8-ylbenzenesulfonate
CID 100958990

Frequently Asked Questions

What is the IUPAC name of 2-(4-heptacosan-9-ylphenyl)imidazol-2-ylium?
The IUPAC name of 2-(4-heptacosan-9-ylphenyl)imidazol-2-ylium (CID 91107689) is 2-(4-heptacosan-9-ylphenyl)imidazol-2-ylium.
What is the SMILES notation for 2-(4-heptacosan-9-ylphenyl)imidazol-2-ylium?
The canonical SMILES for 2-(4-heptacosan-9-ylphenyl)imidazol-2-ylium is CCCCCCCCCCCCCCCCCCC(CCCCCCCC)c1ccc([C+]2N=CC=N2)cc1.
What is the InChIKey of 2-(4-heptacosan-9-ylphenyl)imidazol-2-ylium?
The InChIKey is YFKSAHFICUQXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H61N2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-33(25-23-21-10-8-6-4-2)34-27-29-35(30-28-34)36-37-31-32-38-36/h27-33H,3-26H2,1-2H3/q+1.
What are the key properties of 2-(4-heptacosan-9-ylphenyl)imidazol-2-ylium?
2-(4-heptacosan-9-ylphenyl)imidazol-2-ylium has a molecular weight of 521.90 g/mol, XLogP of 12.17, 26 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-heptacosan-9-ylphenyl)imidazol-2-ylium is sourced from PubChem (CID 91107689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).