2-benzyl-1-dodecyl-3-nonadecyl-2H-imidazole

C41H74N2 — CID 69388408

IUPAC2-benzyl-1-dodecyl-3-nonadecyl-2H-imidazole
SMILESCCCCCCCCCCCCCCCCCCCN1C=CN(CCCCCCCCCCCC)C1Cc1ccccc1
InChIInChI=1S/C41H74N2/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-32-36-43-38-37-42(41(43)39-40-33-29-28-30-34-40)35-31-26-24-22-14-12-10-8-6-4-2/h28-30,33-34,37-38,41H,3-27,31-32,35-36,39H2,1-2H3
InChIKeyOWSMASKAYXIMQR-UHFFFAOYSA-N
MW595.06 g/mol
LogP13.22
Rot. Bonds31

About 2-benzyl-1-dodecyl-3-nonadecyl-2H-imidazole

2-benzyl-1-dodecyl-3-nonadecyl-2H-imidazole (PubChem CID 69388408) has the molecular formula C41H74N2 and a molecular weight of 595.06 g/mol. Its IUPAC name is 2-benzyl-1-dodecyl-3-nonadecyl-2H-imidazole.

Molecular Properties

Compound Name2-benzyl-1-dodecyl-3-nonadecyl-2H-imidazole
PubChem CID69388408
Molecular FormulaC41H74N2
Molecular Weight595.06 g/mol
Exact Mass594.59
IUPAC Name2-benzyl-1-dodecyl-3-nonadecyl-2H-imidazole
SMILESCCCCCCCCCCCCCCCCCCCN1C=CN(CCCCCCCCCCCC)C1Cc1ccccc1
InChIInChI=1S/C41H74N2/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-32-36-43-38-37-42(41(43)39-40-33-29-28-30-34-40)35-31-26-24-22-14-12-10-8-6-4-2/h28-30,33-34,37-38,41H,3-27,31-32,35-36,39H2,1-2H3
InChIKeyOWSMASKAYXIMQR-UHFFFAOYSA-N
XLogP13.22
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds31
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.06
LogP ≤ 513.22
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

2-benzyl-1-decyl-3-hexadecyl-2H-imidazole
CID 69396919
2-benzyl-1-nonyl-3-propyl-2H-imidazole
CID 69393422
1,2-dibenzyl-3-decyl-2H-imidazole
CID 69396615
1,2-dibenzyl-3-tetradecyl-2H-imidazole
CID 69395728
1,2-dibenzyl-3-pentyl-2H-imidazole
CID 69393781
2-benzyl-1-butyl-3-ethyl-2H-imidazole
CID 69392912
2-benzyl-1-hexadecyl-3-phenyl-2H-imidazole
CID 69397913
2-benzyl-1-heptadecyl-3-phenyl-2H-imidazole
CID 69389731
2-benzyl-1-hexyl-3-propan-2-yl-2H-imidazole
CID 69391251
2-benzyl-1-butyl-3-methyl-2H-imidazole
CID 69392411
1-benzyl-2-ethyl-3-hexadecyl-2H-imidazole
CID 69390745
1-benzyl-2-ethyl-3-nonyl-2H-imidazole
CID 69394728

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-dodecyl-3-nonadecyl-2H-imidazole?
The IUPAC name of 2-benzyl-1-dodecyl-3-nonadecyl-2H-imidazole (CID 69388408) is 2-benzyl-1-dodecyl-3-nonadecyl-2H-imidazole.
What is the SMILES notation for 2-benzyl-1-dodecyl-3-nonadecyl-2H-imidazole?
The canonical SMILES for 2-benzyl-1-dodecyl-3-nonadecyl-2H-imidazole is CCCCCCCCCCCCCCCCCCCN1C=CN(CCCCCCCCCCCC)C1Cc1ccccc1.
What is the InChIKey of 2-benzyl-1-dodecyl-3-nonadecyl-2H-imidazole?
The InChIKey is OWSMASKAYXIMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H74N2/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-32-36-43-38-37-42(41(43)39-40-33-29-28-30-34-40)35-31-26-24-22-14-12-10-8-6-4-2/h28-30,33-34,37-38,41H,3-27,31-32,35-36,39H2,1-2H3.
What are the key properties of 2-benzyl-1-dodecyl-3-nonadecyl-2H-imidazole?
2-benzyl-1-dodecyl-3-nonadecyl-2H-imidazole has a molecular weight of 595.06 g/mol, XLogP of 13.22, 31 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-dodecyl-3-nonadecyl-2H-imidazole is sourced from PubChem (CID 69388408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).