1-(9-benzylhenicosan-8-yl)imidazole

C31H52N2 — CID 69391402

IUPAC1-(9-benzylhenicosan-8-yl)imidazole
SMILESCCCCCCCCCCCCC(Cc1ccccc1)C(CCCCCCC)n1ccnc1
InChIInChI=1S/C31H52N2/c1-3-5-7-9-10-11-12-13-15-19-23-30(27-29-21-17-16-18-22-29)31(33-26-25-32-28-33)24-20-14-8-6-4-2/h16-18,21-22,25-26,28,30-31H,3-15,19-20,23-24,27H2,1-2H3
InChIKeyITEPDVZPSGZRJN-UHFFFAOYSA-N
MW452.77 g/mol
LogP9.95
Rot. Bonds21

About 1-(9-benzylhenicosan-8-yl)imidazole

1-(9-benzylhenicosan-8-yl)imidazole (PubChem CID 69391402) has the molecular formula C31H52N2 and a molecular weight of 452.77 g/mol. Its IUPAC name is 1-(9-benzylhenicosan-8-yl)imidazole.

Molecular Properties

Compound Name1-(9-benzylhenicosan-8-yl)imidazole
PubChem CID69391402
Molecular FormulaC31H52N2
Molecular Weight452.77 g/mol
Exact Mass452.41
IUPAC Name1-(9-benzylhenicosan-8-yl)imidazole
SMILESCCCCCCCCCCCCC(Cc1ccccc1)C(CCCCCCC)n1ccnc1
InChIInChI=1S/C31H52N2/c1-3-5-7-9-10-11-12-13-15-19-23-30(27-29-21-17-16-18-22-29)31(33-26-25-32-28-33)24-20-14-8-6-4-2/h16-18,21-22,25-26,28,30-31H,3-15,19-20,23-24,27H2,1-2H3
InChIKeyITEPDVZPSGZRJN-UHFFFAOYSA-N
XLogP9.95
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.77
LogP ≤ 59.95
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-(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-(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-(9-benzylhenicosan-8-yl)imidazole?
The IUPAC name of 1-(9-benzylhenicosan-8-yl)imidazole (CID 69391402) is 1-(9-benzylhenicosan-8-yl)imidazole.
What is the SMILES notation for 1-(9-benzylhenicosan-8-yl)imidazole?
The canonical SMILES for 1-(9-benzylhenicosan-8-yl)imidazole is CCCCCCCCCCCCC(Cc1ccccc1)C(CCCCCCC)n1ccnc1.
What is the InChIKey of 1-(9-benzylhenicosan-8-yl)imidazole?
The InChIKey is ITEPDVZPSGZRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52N2/c1-3-5-7-9-10-11-12-13-15-19-23-30(27-29-21-17-16-18-22-29)31(33-26-25-32-28-33)24-20-14-8-6-4-2/h16-18,21-22,25-26,28,30-31H,3-15,19-20,23-24,27H2,1-2H3.
What are the key properties of 1-(9-benzylhenicosan-8-yl)imidazole?
1-(9-benzylhenicosan-8-yl)imidazole has a molecular weight of 452.77 g/mol, XLogP of 9.95, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-benzylhenicosan-8-yl)imidazole is sourced from PubChem (CID 69391402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).