1-[2-[(4S)-docosan-4-yl]phenyl]imidazole

C31H52N2 — CID 69396743

IUPAC1-[2-[(4S)-docosan-4-yl]phenyl]imidazole
SMILESCCCCCCCCCCCCCCCCCC[C@H](CCC)c1ccccc1-n1ccnc1
InChIInChI=1S/C31H52N2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-29(22-4-2)30-24-20-21-25-31(30)33-27-26-32-28-33/h20-21,24-29H,3-19,22-23H2,1-2H3/t29-/m0/s1
InChIKeyUSNDQQBVUMVQLJ-LJAQVGFWSA-N
MW452.77 g/mol
LogP10.41
Rot. Bonds21

About 1-[2-[(4S)-docosan-4-yl]phenyl]imidazole

1-[2-[(4S)-docosan-4-yl]phenyl]imidazole (PubChem CID 69396743) has the molecular formula C31H52N2 and a molecular weight of 452.77 g/mol. Its IUPAC name is 1-[2-[(4S)-docosan-4-yl]phenyl]imidazole.

Molecular Properties

Compound Name1-[2-[(4S)-docosan-4-yl]phenyl]imidazole
PubChem CID69396743
Molecular FormulaC31H52N2
Molecular Weight452.77 g/mol
Exact Mass452.41
IUPAC Name1-[2-[(4S)-docosan-4-yl]phenyl]imidazole
SMILESCCCCCCCCCCCCCCCCCC[C@H](CCC)c1ccccc1-n1ccnc1
InChIInChI=1S/C31H52N2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-29(22-4-2)30-24-20-21-25-31(30)33-27-26-32-28-33/h20-21,24-29H,3-19,22-23H2,1-2H3/t29-/m0/s1
InChIKeyUSNDQQBVUMVQLJ-LJAQVGFWSA-N
XLogP10.41
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 ≤ 510.41
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-[1-(2-pentacosan-11-ylphenyl)propyl]imidazole
CID 69391423
1-[1-[2-[(8S)-tricosan-8-yl]phenyl]propyl]imidazole
CID 69390976
1-[1-[2-[(8S)-henicosan-8-yl]phenyl]propyl]imidazole
CID 69398606
N-[1-(2-imidazol-1-ylphenyl)ethyl]propan-1-amine
CID 43284758
1-[1-[2-[(4S)-2-methylpentadecan-4-yl]phenyl]propyl]imidazole
CID 69394622
1-octacosan-4-ylnaphthalene
CID 54149804
N-(2-imidazol-1-ylphenyl)decanamide
CID 12911522
(2-dodecan-4-ylphenyl)-trimethylazanium
CID 155776713
2-pentadecan-6-ylphenol
CID 66865451
1,2,3-tri(nonan-4-yl)benzene
CID 57102647
3-dodecan-6-yl-4-methylpyridine
CID 129130745
1-(1-phenyltridecan-3-yl)imidazole
CID 69387283

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4S)-docosan-4-yl]phenyl]imidazole?
The IUPAC name of 1-[2-[(4S)-docosan-4-yl]phenyl]imidazole (CID 69396743) is 1-[2-[(4S)-docosan-4-yl]phenyl]imidazole.
What is the SMILES notation for 1-[2-[(4S)-docosan-4-yl]phenyl]imidazole?
The canonical SMILES for 1-[2-[(4S)-docosan-4-yl]phenyl]imidazole is CCCCCCCCCCCCCCCCCC[C@H](CCC)c1ccccc1-n1ccnc1.
What is the InChIKey of 1-[2-[(4S)-docosan-4-yl]phenyl]imidazole?
The InChIKey is USNDQQBVUMVQLJ-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H52N2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-29(22-4-2)30-24-20-21-25-31(30)33-27-26-32-28-33/h20-21,24-29H,3-19,22-23H2,1-2H3/t29-/m0/s1.
What are the key properties of 1-[2-[(4S)-docosan-4-yl]phenyl]imidazole?
1-[2-[(4S)-docosan-4-yl]phenyl]imidazole has a molecular weight of 452.77 g/mol, XLogP of 10.41, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4S)-docosan-4-yl]phenyl]imidazole is sourced from PubChem (CID 69396743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).