1-(14-benzyloctacosan-13-yl)imidazole

C38H66N2 — CID 69387304

IUPAC1-(14-benzyloctacosan-13-yl)imidazole
SMILESCCCCCCCCCCCCCCC(Cc1ccccc1)C(CCCCCCCCCCCC)n1ccnc1
InChIInChI=1S/C38H66N2/c1-3-5-7-9-11-13-15-16-17-19-21-26-30-37(34-36-28-24-23-25-29-36)38(40-33-32-39-35-40)31-27-22-20-18-14-12-10-8-6-4-2/h23-25,28-29,32-33,35,37-38H,3-22,26-27,30-31,34H2,1-2H3
InChIKeyAEYVAYRMNBQUDC-UHFFFAOYSA-N
MW550.96 g/mol
LogP12.69
Rot. Bonds28

About 1-(14-benzyloctacosan-13-yl)imidazole

1-(14-benzyloctacosan-13-yl)imidazole (PubChem CID 69387304) has the molecular formula C38H66N2 and a molecular weight of 550.96 g/mol. Its IUPAC name is 1-(14-benzyloctacosan-13-yl)imidazole.

Molecular Properties

Compound Name1-(14-benzyloctacosan-13-yl)imidazole
PubChem CID69387304
Molecular FormulaC38H66N2
Molecular Weight550.96 g/mol
Exact Mass550.52
IUPAC Name1-(14-benzyloctacosan-13-yl)imidazole
SMILESCCCCCCCCCCCCCCC(Cc1ccccc1)C(CCCCCCCCCCCC)n1ccnc1
InChIInChI=1S/C38H66N2/c1-3-5-7-9-11-13-15-16-17-19-21-26-30-37(34-36-28-24-23-25-29-36)38(40-33-32-39-35-40)31-27-22-20-18-14-12-10-8-6-4-2/h23-25,28-29,32-33,35,37-38H,3-22,26-27,30-31,34H2,1-2H3
InChIKeyAEYVAYRMNBQUDC-UHFFFAOYSA-N
XLogP12.69
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.96
LogP ≤ 512.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(10-benzyltricosan-9-yl)imidazole
CID 69392318
1-(9-benzylhenicosan-8-yl)imidazole
CID 69391402
1-(7-benzylnonadecan-8-yl)imidazole
CID 69398246
1-(7-benzyltetracosan-8-yl)imidazole
CID 69388647
1-(11-benzyloctacosan-12-yl)imidazole
CID 69394236
1-(15-benzyltriacontan-14-yl)imidazole
CID 69389841
1-(9-benzyltricosan-10-yl)imidazole
CID 69393233
1-(9-benzylheptadecan-8-yl)imidazole
CID 69390186
1-(10-benzylhexacosan-9-yl)imidazole
CID 69393202
1-(21-benzyltetracontan-20-yl)imidazole
CID 69390987
1-(7-benzyldocosan-8-yl)imidazole
CID 69392028
1-(7-benzyltetradecan-6-yl)imidazole
CID 69394444

Frequently Asked Questions

What is the IUPAC name of 1-(14-benzyloctacosan-13-yl)imidazole?
The IUPAC name of 1-(14-benzyloctacosan-13-yl)imidazole (CID 69387304) is 1-(14-benzyloctacosan-13-yl)imidazole.
What is the SMILES notation for 1-(14-benzyloctacosan-13-yl)imidazole?
The canonical SMILES for 1-(14-benzyloctacosan-13-yl)imidazole is CCCCCCCCCCCCCCC(Cc1ccccc1)C(CCCCCCCCCCCC)n1ccnc1.
What is the InChIKey of 1-(14-benzyloctacosan-13-yl)imidazole?
The InChIKey is AEYVAYRMNBQUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H66N2/c1-3-5-7-9-11-13-15-16-17-19-21-26-30-37(34-36-28-24-23-25-29-36)38(40-33-32-39-35-40)31-27-22-20-18-14-12-10-8-6-4-2/h23-25,28-29,32-33,35,37-38H,3-22,26-27,30-31,34H2,1-2H3.
What are the key properties of 1-(14-benzyloctacosan-13-yl)imidazole?
1-(14-benzyloctacosan-13-yl)imidazole has a molecular weight of 550.96 g/mol, XLogP of 12.69, 28 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(14-benzyloctacosan-13-yl)imidazole is sourced from PubChem (CID 69387304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).