1-heptadecyl-2-hexadecyl-3-phenylimidazol-1-ium

C42H75N2+ — CID 87897585

IUPAC1-heptadecyl-2-hexadecyl-3-phenylimidazol-1-ium
SMILESCCCCCCCCCCCCCCCCC[n+]1ccn(-c2ccccc2)c1CCCCCCCCCCCCCCCC
InChIInChI=1S/C42H75N2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-38-43-39-40-44(41-35-31-30-32-36-41)42(43)37-33-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h30-32,35-36,39-40H,3-29,33-34,37-38H2,1-2H3/q+1
InChIKeyFZIYUAYJKUEWLM-UHFFFAOYSA-N
MW608.08 g/mol
LogP13.66
Rot. Bonds32

About 1-heptadecyl-2-hexadecyl-3-phenylimidazol-1-ium

1-heptadecyl-2-hexadecyl-3-phenylimidazol-1-ium (PubChem CID 87897585) has the molecular formula C42H75N2+ and a molecular weight of 608.08 g/mol. Its IUPAC name is 1-heptadecyl-2-hexadecyl-3-phenylimidazol-1-ium.

Molecular Properties

Compound Name1-heptadecyl-2-hexadecyl-3-phenylimidazol-1-ium
PubChem CID87897585
Molecular FormulaC42H75N2+
Molecular Weight608.08 g/mol
Exact Mass607.59
IUPAC Name1-heptadecyl-2-hexadecyl-3-phenylimidazol-1-ium
SMILESCCCCCCCCCCCCCCCCC[n+]1ccn(-c2ccccc2)c1CCCCCCCCCCCCCCCC
InChIInChI=1S/C42H75N2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-38-43-39-40-44(41-35-31-30-32-36-41)42(43)37-33-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h30-32,35-36,39-40H,3-29,33-34,37-38H2,1-2H3/q+1
InChIKeyFZIYUAYJKUEWLM-UHFFFAOYSA-N
XLogP13.66
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds32
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.08
LogP ≤ 513.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

1-pentadecyl-3-phenyl-2-undecylimidazol-1-ium
CID 87810411
1-octadecyl-2-pentadecyl-3-phenylimidazol-1-ium
CID 87806987
1-dodecyl-2-pentyl-3-phenylimidazol-1-ium
CID 87811153
2-octadecyl-1-phenyl-3-tridecylimidazol-3-ium
CID 87896052
1-decyl-2-nonyl-3-phenylimidazol-1-ium
CID 87808367
1-decyl-2-hexadecyl-3-phenylimidazol-1-ium
CID 87897290
1-butyl-3-phenyl-2-undecylimidazol-1-ium
CID 87808262
2-octadecyl-1-phenyl-3-propylimidazol-3-ium
CID 87807907
1-phenyl-3-propyl-2-undecylimidazol-3-ium
CID 87809743
1-ethyl-2-nonyl-3-phenylimidazol-1-ium
CID 87809089
2-ethyl-1-octadecyl-3-phenylimidazol-1-ium
CID 87807055
2-ethyl-1-phenyl-3-tetradecylimidazol-3-ium
CID 87806792

Frequently Asked Questions

What is the IUPAC name of 1-heptadecyl-2-hexadecyl-3-phenylimidazol-1-ium?
The IUPAC name of 1-heptadecyl-2-hexadecyl-3-phenylimidazol-1-ium (CID 87897585) is 1-heptadecyl-2-hexadecyl-3-phenylimidazol-1-ium.
What is the SMILES notation for 1-heptadecyl-2-hexadecyl-3-phenylimidazol-1-ium?
The canonical SMILES for 1-heptadecyl-2-hexadecyl-3-phenylimidazol-1-ium is CCCCCCCCCCCCCCCCC[n+]1ccn(-c2ccccc2)c1CCCCCCCCCCCCCCCC.
What is the InChIKey of 1-heptadecyl-2-hexadecyl-3-phenylimidazol-1-ium?
The InChIKey is FZIYUAYJKUEWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H75N2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-38-43-39-40-44(41-35-31-30-32-36-41)42(43)37-33-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h30-32,35-36,39-40H,3-29,33-34,37-38H2,1-2H3/q+1.
What are the key properties of 1-heptadecyl-2-hexadecyl-3-phenylimidazol-1-ium?
1-heptadecyl-2-hexadecyl-3-phenylimidazol-1-ium has a molecular weight of 608.08 g/mol, XLogP of 13.66, 32 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptadecyl-2-hexadecyl-3-phenylimidazol-1-ium is sourced from PubChem (CID 87897585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).