2-octadecyl-1-phenyl-3-tridecylimidazol-3-ium

C40H71N2+ — CID 87896052

IUPAC2-octadecyl-1-phenyl-3-tridecylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCCc1n(-c2ccccc2)cc[n+]1CCCCCCCCCCCCC
InChIInChI=1S/C40H71N2/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-31-35-40-41(37-38-42(40)39-33-29-28-30-34-39)36-32-27-25-23-21-14-12-10-8-6-4-2/h28-30,33-34,37-38H,3-27,31-32,35-36H2,1-2H3/q+1
InChIKeyVYFQKQCXDZZHHG-UHFFFAOYSA-N
MW580.02 g/mol
LogP12.88
Rot. Bonds30

About 2-octadecyl-1-phenyl-3-tridecylimidazol-3-ium

2-octadecyl-1-phenyl-3-tridecylimidazol-3-ium (PubChem CID 87896052) has the molecular formula C40H71N2+ and a molecular weight of 580.02 g/mol. Its IUPAC name is 2-octadecyl-1-phenyl-3-tridecylimidazol-3-ium.

Molecular Properties

Compound Name2-octadecyl-1-phenyl-3-tridecylimidazol-3-ium
PubChem CID87896052
Molecular FormulaC40H71N2+
Molecular Weight580.02 g/mol
Exact Mass579.56
IUPAC Name2-octadecyl-1-phenyl-3-tridecylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCCc1n(-c2ccccc2)cc[n+]1CCCCCCCCCCCCC
InChIInChI=1S/C40H71N2/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-31-35-40-41(37-38-42(40)39-33-29-28-30-34-39)36-32-27-25-23-21-14-12-10-8-6-4-2/h28-30,33-34,37-38H,3-27,31-32,35-36H2,1-2H3/q+1
InChIKeyVYFQKQCXDZZHHG-UHFFFAOYSA-N
XLogP12.88
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds30
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.02
LogP ≤ 512.88
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
1-heptadecyl-2-hexadecyl-3-phenylimidazol-1-ium
CID 87897585
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
1-phenyl-3-propyl-2-undecylimidazol-3-ium
CID 87809743
2-octadecyl-1-phenyl-3-propylimidazol-3-ium
CID 87807907
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 2-octadecyl-1-phenyl-3-tridecylimidazol-3-ium?
The IUPAC name of 2-octadecyl-1-phenyl-3-tridecylimidazol-3-ium (CID 87896052) is 2-octadecyl-1-phenyl-3-tridecylimidazol-3-ium.
What is the SMILES notation for 2-octadecyl-1-phenyl-3-tridecylimidazol-3-ium?
The canonical SMILES for 2-octadecyl-1-phenyl-3-tridecylimidazol-3-ium is CCCCCCCCCCCCCCCCCCc1n(-c2ccccc2)cc[n+]1CCCCCCCCCCCCC.
What is the InChIKey of 2-octadecyl-1-phenyl-3-tridecylimidazol-3-ium?
The InChIKey is VYFQKQCXDZZHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H71N2/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-31-35-40-41(37-38-42(40)39-33-29-28-30-34-39)36-32-27-25-23-21-14-12-10-8-6-4-2/h28-30,33-34,37-38H,3-27,31-32,35-36H2,1-2H3/q+1.
What are the key properties of 2-octadecyl-1-phenyl-3-tridecylimidazol-3-ium?
2-octadecyl-1-phenyl-3-tridecylimidazol-3-ium has a molecular weight of 580.02 g/mol, XLogP of 12.88, 30 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octadecyl-1-phenyl-3-tridecylimidazol-3-ium is sourced from PubChem (CID 87896052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).