1-[1-[2-[(8S)-henicosan-8-yl]phenyl]propyl]imidazole

C33H56N2 — CID 69398606

IUPAC1-[1-[2-[(8S)-henicosan-8-yl]phenyl]propyl]imidazole
SMILESCCCCCCCCCCCCC[C@H](CCCCCCC)c1ccccc1C(CC)n1ccnc1
InChIInChI=1S/C33H56N2/c1-4-7-9-11-12-13-14-15-16-18-20-24-30(23-19-17-10-8-5-2)31-25-21-22-26-32(31)33(6-3)35-28-27-34-29-35/h21-22,25-30,33H,4-20,23-24H2,1-3H3/t30-,33?/m0/s1
InChIKeyUZSPMWSPMRWFLM-JKNLKRECSA-N
MW480.83 g/mol
LogP11.03
Rot. Bonds22

About 1-[1-[2-[(8S)-henicosan-8-yl]phenyl]propyl]imidazole

1-[1-[2-[(8S)-henicosan-8-yl]phenyl]propyl]imidazole (PubChem CID 69398606) has the molecular formula C33H56N2 and a molecular weight of 480.83 g/mol. Its IUPAC name is 1-[1-[2-[(8S)-henicosan-8-yl]phenyl]propyl]imidazole.

Molecular Properties

Compound Name1-[1-[2-[(8S)-henicosan-8-yl]phenyl]propyl]imidazole
PubChem CID69398606
Molecular FormulaC33H56N2
Molecular Weight480.83 g/mol
Exact Mass480.44
IUPAC Name1-[1-[2-[(8S)-henicosan-8-yl]phenyl]propyl]imidazole
SMILESCCCCCCCCCCCCC[C@H](CCCCCCC)c1ccccc1C(CC)n1ccnc1
InChIInChI=1S/C33H56N2/c1-4-7-9-11-12-13-14-15-16-18-20-24-30(23-19-17-10-8-5-2)31-25-21-22-26-32(31)33(6-3)35-28-27-34-29-35/h21-22,25-30,33H,4-20,23-24H2,1-3H3/t30-,33?/m0/s1
InChIKeyUZSPMWSPMRWFLM-JKNLKRECSA-N
XLogP11.03
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.83
LogP ≤ 511.03
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-[(4S)-2-methylpentadecan-4-yl]phenyl]propyl]imidazole
CID 69394622
1-[2-[(4S)-docosan-4-yl]phenyl]imidazole
CID 69396743
1-(1-phenyltridecan-3-yl)imidazole
CID 69387283
1-docosan-5-ylimidazole
CID 135305816
1-octadecan-4-ylimidazole
CID 174516132
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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[(8S)-henicosan-8-yl]phenyl]propyl]imidazole?
The IUPAC name of 1-[1-[2-[(8S)-henicosan-8-yl]phenyl]propyl]imidazole (CID 69398606) is 1-[1-[2-[(8S)-henicosan-8-yl]phenyl]propyl]imidazole.
What is the SMILES notation for 1-[1-[2-[(8S)-henicosan-8-yl]phenyl]propyl]imidazole?
The canonical SMILES for 1-[1-[2-[(8S)-henicosan-8-yl]phenyl]propyl]imidazole is CCCCCCCCCCCCC[C@H](CCCCCCC)c1ccccc1C(CC)n1ccnc1.
What is the InChIKey of 1-[1-[2-[(8S)-henicosan-8-yl]phenyl]propyl]imidazole?
The InChIKey is UZSPMWSPMRWFLM-JKNLKRECSA-N. The full InChI is InChI=1S/C33H56N2/c1-4-7-9-11-12-13-14-15-16-18-20-24-30(23-19-17-10-8-5-2)31-25-21-22-26-32(31)33(6-3)35-28-27-34-29-35/h21-22,25-30,33H,4-20,23-24H2,1-3H3/t30-,33?/m0/s1.
What are the key properties of 1-[1-[2-[(8S)-henicosan-8-yl]phenyl]propyl]imidazole?
1-[1-[2-[(8S)-henicosan-8-yl]phenyl]propyl]imidazole has a molecular weight of 480.83 g/mol, XLogP of 11.03, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-[(8S)-henicosan-8-yl]phenyl]propyl]imidazole is sourced from PubChem (CID 69398606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).