1-(3-benzyl-2-methylicosan-4-yl)imidazole

C31H52N2 — CID 69395203

IUPAC1-(3-benzyl-2-methylicosan-4-yl)imidazole
SMILESCCCCCCCCCCCCCCCCC(C(Cc1ccccc1)C(C)C)n1ccnc1
InChIInChI=1S/C31H52N2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-31(33-25-24-32-27-33)30(28(2)3)26-29-21-18-17-19-22-29/h17-19,21-22,24-25,27-28,30-31H,4-16,20,23,26H2,1-3H3
InChIKeyVWDFXOGIUBOQBA-UHFFFAOYSA-N
MW452.77 g/mol
LogP9.81
Rot. Bonds20

About 1-(3-benzyl-2-methylicosan-4-yl)imidazole

1-(3-benzyl-2-methylicosan-4-yl)imidazole (PubChem CID 69395203) has the molecular formula C31H52N2 and a molecular weight of 452.77 g/mol. Its IUPAC name is 1-(3-benzyl-2-methylicosan-4-yl)imidazole.

Molecular Properties

Compound Name1-(3-benzyl-2-methylicosan-4-yl)imidazole
PubChem CID69395203
Molecular FormulaC31H52N2
Molecular Weight452.77 g/mol
Exact Mass452.41
IUPAC Name1-(3-benzyl-2-methylicosan-4-yl)imidazole
SMILESCCCCCCCCCCCCCCCCC(C(Cc1ccccc1)C(C)C)n1ccnc1
InChIInChI=1S/C31H52N2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-31(33-25-24-32-27-33)30(28(2)3)26-29-21-18-17-19-22-29/h17-19,21-22,24-25,27-28,30-31H,4-16,20,23,26H2,1-3H3
InChIKeyVWDFXOGIUBOQBA-UHFFFAOYSA-N
XLogP9.81
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.77
LogP ≤ 59.81
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-(3-benzyl-2-methyldecan-4-yl)imidazole
CID 69389402
1-(7-benzyldocosan-8-yl)imidazole
CID 69392028
1-(7-benzyltetradecan-6-yl)imidazole
CID 69394444
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

Frequently Asked Questions

What is the IUPAC name of 1-(3-benzyl-2-methylicosan-4-yl)imidazole?
The IUPAC name of 1-(3-benzyl-2-methylicosan-4-yl)imidazole (CID 69395203) is 1-(3-benzyl-2-methylicosan-4-yl)imidazole.
What is the SMILES notation for 1-(3-benzyl-2-methylicosan-4-yl)imidazole?
The canonical SMILES for 1-(3-benzyl-2-methylicosan-4-yl)imidazole is CCCCCCCCCCCCCCCCC(C(Cc1ccccc1)C(C)C)n1ccnc1.
What is the InChIKey of 1-(3-benzyl-2-methylicosan-4-yl)imidazole?
The InChIKey is VWDFXOGIUBOQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52N2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-31(33-25-24-32-27-33)30(28(2)3)26-29-21-18-17-19-22-29/h17-19,21-22,24-25,27-28,30-31H,4-16,20,23,26H2,1-3H3.
What are the key properties of 1-(3-benzyl-2-methylicosan-4-yl)imidazole?
1-(3-benzyl-2-methylicosan-4-yl)imidazole has a molecular weight of 452.77 g/mol, XLogP of 9.81, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzyl-2-methylicosan-4-yl)imidazole is sourced from PubChem (CID 69395203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).