1-(15-benzyltriacontan-14-yl)imidazole

C40H70N2 — CID 69389841

IUPAC1-(15-benzyltriacontan-14-yl)imidazole
SMILESCCCCCCCCCCCCCCCC(Cc1ccccc1)C(CCCCCCCCCCCCC)n1ccnc1
InChIInChI=1S/C40H70N2/c1-3-5-7-9-11-13-15-16-18-19-21-23-28-32-39(36-38-30-26-25-27-31-38)40(42-35-34-41-37-42)33-29-24-22-20-17-14-12-10-8-6-4-2/h25-27,30-31,34-35,37,39-40H,3-24,28-29,32-33,36H2,1-2H3
InChIKeyUOYKTUQVCKWUKP-UHFFFAOYSA-N
MW579.01 g/mol
LogP13.47
Rot. Bonds30

About 1-(15-benzyltriacontan-14-yl)imidazole

1-(15-benzyltriacontan-14-yl)imidazole (PubChem CID 69389841) has the molecular formula C40H70N2 and a molecular weight of 579.01 g/mol. Its IUPAC name is 1-(15-benzyltriacontan-14-yl)imidazole.

Molecular Properties

Compound Name1-(15-benzyltriacontan-14-yl)imidazole
PubChem CID69389841
Molecular FormulaC40H70N2
Molecular Weight579.01 g/mol
Exact Mass578.55
IUPAC Name1-(15-benzyltriacontan-14-yl)imidazole
SMILESCCCCCCCCCCCCCCCC(Cc1ccccc1)C(CCCCCCCCCCCCC)n1ccnc1
InChIInChI=1S/C40H70N2/c1-3-5-7-9-11-13-15-16-18-19-21-23-28-32-39(36-38-30-26-25-27-31-38)40(42-35-34-41-37-42)33-29-24-22-20-17-14-12-10-8-6-4-2/h25-27,30-31,34-35,37,39-40H,3-24,28-29,32-33,36H2,1-2H3
InChIKeyUOYKTUQVCKWUKP-UHFFFAOYSA-N
XLogP13.47
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.01
LogP ≤ 513.47
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-(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-(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-(15-benzyltriacontan-14-yl)imidazole?
The IUPAC name of 1-(15-benzyltriacontan-14-yl)imidazole (CID 69389841) is 1-(15-benzyltriacontan-14-yl)imidazole.
What is the SMILES notation for 1-(15-benzyltriacontan-14-yl)imidazole?
The canonical SMILES for 1-(15-benzyltriacontan-14-yl)imidazole is CCCCCCCCCCCCCCCC(Cc1ccccc1)C(CCCCCCCCCCCCC)n1ccnc1.
What is the InChIKey of 1-(15-benzyltriacontan-14-yl)imidazole?
The InChIKey is UOYKTUQVCKWUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H70N2/c1-3-5-7-9-11-13-15-16-18-19-21-23-28-32-39(36-38-30-26-25-27-31-38)40(42-35-34-41-37-42)33-29-24-22-20-17-14-12-10-8-6-4-2/h25-27,30-31,34-35,37,39-40H,3-24,28-29,32-33,36H2,1-2H3.
What are the key properties of 1-(15-benzyltriacontan-14-yl)imidazole?
1-(15-benzyltriacontan-14-yl)imidazole has a molecular weight of 579.01 g/mol, XLogP of 13.47, 30 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(15-benzyltriacontan-14-yl)imidazole is sourced from PubChem (CID 69389841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).