1-(21-benzyltetracontan-20-yl)imidazole

C50H90N2 — CID 69390987

IUPAC1-(21-benzyltetracontan-20-yl)imidazole
SMILESCCCCCCCCCCCCCCCCCCCC(Cc1ccccc1)C(CCCCCCCCCCCCCCCCCCC)n1ccnc1
InChIInChI=1S/C50H90N2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-42-49(46-48-40-36-35-37-41-48)50(52-45-44-51-47-52)43-39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-37,40-41,44-45,47,49-50H,3-34,38-39,42-43,46H2,1-2H3
InChIKeyJMKIRXCYDABKLS-UHFFFAOYSA-N
MW719.28 g/mol
LogP17.37
Rot. Bonds40

About 1-(21-benzyltetracontan-20-yl)imidazole

1-(21-benzyltetracontan-20-yl)imidazole (PubChem CID 69390987) has the molecular formula C50H90N2 and a molecular weight of 719.28 g/mol. Its IUPAC name is 1-(21-benzyltetracontan-20-yl)imidazole.

Molecular Properties

Compound Name1-(21-benzyltetracontan-20-yl)imidazole
PubChem CID69390987
Molecular FormulaC50H90N2
Molecular Weight719.28 g/mol
Exact Mass718.71
IUPAC Name1-(21-benzyltetracontan-20-yl)imidazole
SMILESCCCCCCCCCCCCCCCCCCCC(Cc1ccccc1)C(CCCCCCCCCCCCCCCCCCC)n1ccnc1
InChIInChI=1S/C50H90N2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-42-49(46-48-40-36-35-37-41-48)50(52-45-44-51-47-52)43-39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-37,40-41,44-45,47,49-50H,3-34,38-39,42-43,46H2,1-2H3
InChIKeyJMKIRXCYDABKLS-UHFFFAOYSA-N
XLogP17.37
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds40
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.28
LogP ≤ 517.37
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-(14-benzyloctacosan-13-yl)imidazole
CID 69387304
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-(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-(21-benzyltetracontan-20-yl)imidazole?
The IUPAC name of 1-(21-benzyltetracontan-20-yl)imidazole (CID 69390987) is 1-(21-benzyltetracontan-20-yl)imidazole.
What is the SMILES notation for 1-(21-benzyltetracontan-20-yl)imidazole?
The canonical SMILES for 1-(21-benzyltetracontan-20-yl)imidazole is CCCCCCCCCCCCCCCCCCCC(Cc1ccccc1)C(CCCCCCCCCCCCCCCCCCC)n1ccnc1.
What is the InChIKey of 1-(21-benzyltetracontan-20-yl)imidazole?
The InChIKey is JMKIRXCYDABKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H90N2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-42-49(46-48-40-36-35-37-41-48)50(52-45-44-51-47-52)43-39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-37,40-41,44-45,47,49-50H,3-34,38-39,42-43,46H2,1-2H3.
What are the key properties of 1-(21-benzyltetracontan-20-yl)imidazole?
1-(21-benzyltetracontan-20-yl)imidazole has a molecular weight of 719.28 g/mol, XLogP of 17.37, 40 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(21-benzyltetracontan-20-yl)imidazole is sourced from PubChem (CID 69390987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).