1-[1-(2-pentacosan-11-ylphenyl)propyl]imidazole

C37H64N2 — CID 69391423

IUPAC1-[1-(2-pentacosan-11-ylphenyl)propyl]imidazole
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCC)c1ccccc1C(CC)n1ccnc1
InChIInChI=1S/C37H64N2/c1-4-7-9-11-13-15-16-17-18-20-22-24-28-34(27-23-21-19-14-12-10-8-5-2)35-29-25-26-30-36(35)37(6-3)39-32-31-38-33-39/h25-26,29-34,37H,4-24,27-28H2,1-3H3
InChIKeyFVCSXHJQRHWMEQ-UHFFFAOYSA-N
MW536.93 g/mol
LogP12.59
Rot. Bonds26

About 1-[1-(2-pentacosan-11-ylphenyl)propyl]imidazole

1-[1-(2-pentacosan-11-ylphenyl)propyl]imidazole (PubChem CID 69391423) has the molecular formula C37H64N2 and a molecular weight of 536.93 g/mol. Its IUPAC name is 1-[1-(2-pentacosan-11-ylphenyl)propyl]imidazole.

Molecular Properties

Compound Name1-[1-(2-pentacosan-11-ylphenyl)propyl]imidazole
PubChem CID69391423
Molecular FormulaC37H64N2
Molecular Weight536.93 g/mol
Exact Mass536.51
IUPAC Name1-[1-(2-pentacosan-11-ylphenyl)propyl]imidazole
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCC)c1ccccc1C(CC)n1ccnc1
InChIInChI=1S/C37H64N2/c1-4-7-9-11-13-15-16-17-18-20-22-24-28-34(27-23-21-19-14-12-10-8-5-2)35-29-25-26-30-36(35)37(6-3)39-32-31-38-33-39/h25-26,29-34,37H,4-24,27-28H2,1-3H3
InChIKeyFVCSXHJQRHWMEQ-UHFFFAOYSA-N
XLogP12.59
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.93
LogP ≤ 512.59
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-[(8S)-tricosan-8-yl]phenyl]propyl]imidazole
CID 69390976
1-[1-[2-[(8S)-henicosan-8-yl]phenyl]propyl]imidazole
CID 69398606
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-pentacosan-11-ylphenyl)propyl]imidazole?
The IUPAC name of 1-[1-(2-pentacosan-11-ylphenyl)propyl]imidazole (CID 69391423) is 1-[1-(2-pentacosan-11-ylphenyl)propyl]imidazole.
What is the SMILES notation for 1-[1-(2-pentacosan-11-ylphenyl)propyl]imidazole?
The canonical SMILES for 1-[1-(2-pentacosan-11-ylphenyl)propyl]imidazole is CCCCCCCCCCCCCCC(CCCCCCCCCC)c1ccccc1C(CC)n1ccnc1.
What is the InChIKey of 1-[1-(2-pentacosan-11-ylphenyl)propyl]imidazole?
The InChIKey is FVCSXHJQRHWMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H64N2/c1-4-7-9-11-13-15-16-17-18-20-22-24-28-34(27-23-21-19-14-12-10-8-5-2)35-29-25-26-30-36(35)37(6-3)39-32-31-38-33-39/h25-26,29-34,37H,4-24,27-28H2,1-3H3.
What are the key properties of 1-[1-(2-pentacosan-11-ylphenyl)propyl]imidazole?
1-[1-(2-pentacosan-11-ylphenyl)propyl]imidazole has a molecular weight of 536.93 g/mol, XLogP of 12.59, 26 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-pentacosan-11-ylphenyl)propyl]imidazole is sourced from PubChem (CID 69391423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).