5-[6-[6-(1H-imidazol-5-yl)-2-phenylhexyl]sulfonyl-5-phenylhexyl]-1H-imidazole

C30H38N4O2S — CID 152769384

IUPAC5-[6-[6-(1H-imidazol-5-yl)-2-phenylhexyl]sulfonyl-5-phenylhexyl]-1H-imidazole
SMILESO=S(=O)(CC(CCCCc1cnc[nH]1)c1ccccc1)CC(CCCCc1cnc[nH]1)c1ccccc1
InChIInChI=1S/C30H38N4O2S/c35-37(36,21-27(25-11-3-1-4-12-25)15-7-9-17-29-19-31-23-33-29)22-28(26-13-5-2-6-14-26)16-8-10-18-30-20-32-24-34-30/h1-6,11-14,19-20,23-24,27-28H,7-10,15-18,21-22H2,(H,31,33)(H,32,34)
InChIKeySSIBTWPKRGIYIE-UHFFFAOYSA-N
MW518.73 g/mol
LogP6.24
Rot. Bonds16

About 5-[6-[6-(1H-imidazol-5-yl)-2-phenylhexyl]sulfonyl-5-phenylhexyl]-1H-imidazole

5-[6-[6-(1H-imidazol-5-yl)-2-phenylhexyl]sulfonyl-5-phenylhexyl]-1H-imidazole (PubChem CID 152769384) has the molecular formula C30H38N4O2S and a molecular weight of 518.73 g/mol. Its IUPAC name is 5-[6-[6-(1H-imidazol-5-yl)-2-phenylhexyl]sulfonyl-5-phenylhexyl]-1H-imidazole.

Molecular Properties

Compound Name5-[6-[6-(1H-imidazol-5-yl)-2-phenylhexyl]sulfonyl-5-phenylhexyl]-1H-imidazole
PubChem CID152769384
Molecular FormulaC30H38N4O2S
Molecular Weight518.73 g/mol
Exact Mass518.27
IUPAC Name5-[6-[6-(1H-imidazol-5-yl)-2-phenylhexyl]sulfonyl-5-phenylhexyl]-1H-imidazole
SMILESO=S(=O)(CC(CCCCc1cnc[nH]1)c1ccccc1)CC(CCCCc1cnc[nH]1)c1ccccc1
InChIInChI=1S/C30H38N4O2S/c35-37(36,21-27(25-11-3-1-4-12-25)15-7-9-17-29-19-31-23-33-29)22-28(26-13-5-2-6-14-26)16-8-10-18-30-20-32-24-34-30/h1-6,11-14,19-20,23-24,27-28H,7-10,15-18,21-22H2,(H,31,33)(H,32,34)
InChIKeySSIBTWPKRGIYIE-UHFFFAOYSA-N
XLogP6.24
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.73
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(2,3-diphenylpropyl)-1H-imidazole
CID 10491736
5-(3-phenylpropyl)-1H-imidazole
CID 10035345
5-[4,4-bis(4-methylphenyl)butyl]-1H-imidazole
CID 10780854
5-hexyl-1H-imidazole
CID 14225142
(3S)-N-[3-(1H-imidazol-5-yl)propyl]-3-phenylbutanamide
CID 70244462
5-[3,3-bis(2-methylphenyl)propyl]-1H-imidazole;hydrochloride
CID 14535975
5-[3-(3-phenylpropylsulfinyl)propyl]-1H-imidazole
CID 10850088
3-(1H-imidazol-5-yl)propyl N'-(3,3-diphenylpropyl)carbamimidothioate
CID 45268095
4-(1H-imidazol-5-yl)butan-1-amine
CID 13499360
10-(1H-imidazol-5-yl)decan-2-one
CID 170211337
N-[2-(1H-imidazol-5-yl)ethyl]-2-methyl-1-phenylpropan-1-amine
CID 65231921
N-[(2,5-dimethylphenyl)methyl]-N-(dimethylsulfamoyl)-6-(1H-imidazol-5-yl)-1-phenylhexan-2-amine
CID 163605135

Frequently Asked Questions

What is the IUPAC name of 5-[6-[6-(1H-imidazol-5-yl)-2-phenylhexyl]sulfonyl-5-phenylhexyl]-1H-imidazole?
The IUPAC name of 5-[6-[6-(1H-imidazol-5-yl)-2-phenylhexyl]sulfonyl-5-phenylhexyl]-1H-imidazole (CID 152769384) is 5-[6-[6-(1H-imidazol-5-yl)-2-phenylhexyl]sulfonyl-5-phenylhexyl]-1H-imidazole.
What is the SMILES notation for 5-[6-[6-(1H-imidazol-5-yl)-2-phenylhexyl]sulfonyl-5-phenylhexyl]-1H-imidazole?
The canonical SMILES for 5-[6-[6-(1H-imidazol-5-yl)-2-phenylhexyl]sulfonyl-5-phenylhexyl]-1H-imidazole is O=S(=O)(CC(CCCCc1cnc[nH]1)c1ccccc1)CC(CCCCc1cnc[nH]1)c1ccccc1.
What is the InChIKey of 5-[6-[6-(1H-imidazol-5-yl)-2-phenylhexyl]sulfonyl-5-phenylhexyl]-1H-imidazole?
The InChIKey is SSIBTWPKRGIYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O2S/c35-37(36,21-27(25-11-3-1-4-12-25)15-7-9-17-29-19-31-23-33-29)22-28(26-13-5-2-6-14-26)16-8-10-18-30-20-32-24-34-30/h1-6,11-14,19-20,23-24,27-28H,7-10,15-18,21-22H2,(H,31,33)(H,32,34).
What are the key properties of 5-[6-[6-(1H-imidazol-5-yl)-2-phenylhexyl]sulfonyl-5-phenylhexyl]-1H-imidazole?
5-[6-[6-(1H-imidazol-5-yl)-2-phenylhexyl]sulfonyl-5-phenylhexyl]-1H-imidazole has a molecular weight of 518.73 g/mol, XLogP of 6.24, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[6-(1H-imidazol-5-yl)-2-phenylhexyl]sulfonyl-5-phenylhexyl]-1H-imidazole is sourced from PubChem (CID 152769384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).