2-[4-[[1-(2-hydroxyethyl)-5-phenyl-2-propan-2-ylimidazol-4-yl]disulfanyl]-5-phenyl-2-propan-2-ylimidazol-1-yl]ethanol

C28H34N4O2S2 — CID 110192207

IUPAC2-[4-[[1-(2-hydroxyethyl)-5-phenyl-2-propan-2-ylimidazol-4-yl]disulfanyl]-5-phenyl-2-propan-2-ylimidazol-1-yl]ethanol
SMILESCC(C)c1nc(SSc2nc(C(C)C)n(CCO)c2-c2ccccc2)c(-c2ccccc2)n1CCO
InChIInChI=1S/C28H34N4O2S2/c1-19(2)25-29-27(23(31(25)15-17-33)21-11-7-5-8-12-21)35-36-28-24(22-13-9-6-10-14-22)32(16-18-34)26(30-28)20(3)4/h5-14,19-20,33-34H,15-18H2,1-4H3
InChIKeyGQQNDKDAVOVVFN-UHFFFAOYSA-N
MW522.74 g/mol
LogP6.44
Rot. Bonds11

About 2-[4-[[1-(2-hydroxyethyl)-5-phenyl-2-propan-2-ylimidazol-4-yl]disulfanyl]-5-phenyl-2-propan-2-ylimidazol-1-yl]ethanol

2-[4-[[1-(2-hydroxyethyl)-5-phenyl-2-propan-2-ylimidazol-4-yl]disulfanyl]-5-phenyl-2-propan-2-ylimidazol-1-yl]ethanol (PubChem CID 110192207) has the molecular formula C28H34N4O2S2 and a molecular weight of 522.74 g/mol. Its IUPAC name is 2-[4-[[1-(2-hydroxyethyl)-5-phenyl-2-propan-2-ylimidazol-4-yl]disulfanyl]-5-phenyl-2-propan-2-ylimidazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[[1-(2-hydroxyethyl)-5-phenyl-2-propan-2-ylimidazol-4-yl]disulfanyl]-5-phenyl-2-propan-2-ylimidazol-1-yl]ethanol
PubChem CID110192207
Molecular FormulaC28H34N4O2S2
Molecular Weight522.74 g/mol
Exact Mass522.21
IUPAC Name2-[4-[[1-(2-hydroxyethyl)-5-phenyl-2-propan-2-ylimidazol-4-yl]disulfanyl]-5-phenyl-2-propan-2-ylimidazol-1-yl]ethanol
SMILESCC(C)c1nc(SSc2nc(C(C)C)n(CCO)c2-c2ccccc2)c(-c2ccccc2)n1CCO
InChIInChI=1S/C28H34N4O2S2/c1-19(2)25-29-27(23(31(25)15-17-33)21-11-7-5-8-12-21)35-36-28-24(22-13-9-6-10-14-22)32(16-18-34)26(30-28)20(3)4/h5-14,19-20,33-34H,15-18H2,1-4H3
InChIKeyGQQNDKDAVOVVFN-UHFFFAOYSA-N
XLogP6.44
TPSA76.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.74
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-(2-hydroxyethyl)-5-phenyl-2-propan-2-ylimidazol-4-yl]disulfanyl]-5-phenyl-2-propan-2-ylimidazol-1-yl]ethanol?
The IUPAC name of 2-[4-[[1-(2-hydroxyethyl)-5-phenyl-2-propan-2-ylimidazol-4-yl]disulfanyl]-5-phenyl-2-propan-2-ylimidazol-1-yl]ethanol (CID 110192207) is 2-[4-[[1-(2-hydroxyethyl)-5-phenyl-2-propan-2-ylimidazol-4-yl]disulfanyl]-5-phenyl-2-propan-2-ylimidazol-1-yl]ethanol.
What is the SMILES notation for 2-[4-[[1-(2-hydroxyethyl)-5-phenyl-2-propan-2-ylimidazol-4-yl]disulfanyl]-5-phenyl-2-propan-2-ylimidazol-1-yl]ethanol?
The canonical SMILES for 2-[4-[[1-(2-hydroxyethyl)-5-phenyl-2-propan-2-ylimidazol-4-yl]disulfanyl]-5-phenyl-2-propan-2-ylimidazol-1-yl]ethanol is CC(C)c1nc(SSc2nc(C(C)C)n(CCO)c2-c2ccccc2)c(-c2ccccc2)n1CCO.
What is the InChIKey of 2-[4-[[1-(2-hydroxyethyl)-5-phenyl-2-propan-2-ylimidazol-4-yl]disulfanyl]-5-phenyl-2-propan-2-ylimidazol-1-yl]ethanol?
The InChIKey is GQQNDKDAVOVVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O2S2/c1-19(2)25-29-27(23(31(25)15-17-33)21-11-7-5-8-12-21)35-36-28-24(22-13-9-6-10-14-22)32(16-18-34)26(30-28)20(3)4/h5-14,19-20,33-34H,15-18H2,1-4H3.
What are the key properties of 2-[4-[[1-(2-hydroxyethyl)-5-phenyl-2-propan-2-ylimidazol-4-yl]disulfanyl]-5-phenyl-2-propan-2-ylimidazol-1-yl]ethanol?
2-[4-[[1-(2-hydroxyethyl)-5-phenyl-2-propan-2-ylimidazol-4-yl]disulfanyl]-5-phenyl-2-propan-2-ylimidazol-1-yl]ethanol has a molecular weight of 522.74 g/mol, XLogP of 6.44, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-(2-hydroxyethyl)-5-phenyl-2-propan-2-ylimidazol-4-yl]disulfanyl]-5-phenyl-2-propan-2-ylimidazol-1-yl]ethanol is sourced from PubChem (CID 110192207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).