(1R)-2-[3-[2-[3-[(2R)-2-hydroxy-2-phenylethyl]imidazol-3-ium-1-yl]ethyl]imidazol-1-ium-1-yl]-1-phenylethanol

C24H28N4O2+2 — CID 102111964

IUPAC(1R)-2-[3-[2-[3-[(2R)-2-hydroxy-2-phenylethyl]imidazol-3-ium-1-yl]ethyl]imidazol-1-ium-1-yl]-1-phenylethanol
SMILESO[C@@H](C[n+]1ccn(CCn2cc[n+](C[C@H](O)c3ccccc3)c2)c1)c1ccccc1
InChIInChI=1S/C24H28N4O2/c29-23(21-7-3-1-4-8-21)17-27-15-13-25(19-27)11-12-26-14-16-28(20-26)18-24(30)22-9-5-2-6-10-22/h1-10,13-16,19-20,23-24,29-30H,11-12,17-18H2/q+2/t23-,24-/m0/s1
InChIKeyPDGNNAUMNVCCBG-ZEQRLZLVSA-N
MW404.51 g/mol
LogP2.03
Rot. Bonds9

About (1R)-2-[3-[2-[3-[(2R)-2-hydroxy-2-phenylethyl]imidazol-3-ium-1-yl]ethyl]imidazol-1-ium-1-yl]-1-phenylethanol

(1R)-2-[3-[2-[3-[(2R)-2-hydroxy-2-phenylethyl]imidazol-3-ium-1-yl]ethyl]imidazol-1-ium-1-yl]-1-phenylethanol (PubChem CID 102111964) has the molecular formula C24H28N4O2+2 and a molecular weight of 404.51 g/mol. Its IUPAC name is (1R)-2-[3-[2-[3-[(2R)-2-hydroxy-2-phenylethyl]imidazol-3-ium-1-yl]ethyl]imidazol-1-ium-1-yl]-1-phenylethanol.

Molecular Properties

Compound Name(1R)-2-[3-[2-[3-[(2R)-2-hydroxy-2-phenylethyl]imidazol-3-ium-1-yl]ethyl]imidazol-1-ium-1-yl]-1-phenylethanol
PubChem CID102111964
Molecular FormulaC24H28N4O2+2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Name(1R)-2-[3-[2-[3-[(2R)-2-hydroxy-2-phenylethyl]imidazol-3-ium-1-yl]ethyl]imidazol-1-ium-1-yl]-1-phenylethanol
SMILESO[C@@H](C[n+]1ccn(CCn2cc[n+](C[C@H](O)c3ccccc3)c2)c1)c1ccccc1
InChIInChI=1S/C24H28N4O2/c29-23(21-7-3-1-4-8-21)17-27-15-13-25(19-27)11-12-26-14-16-28(20-26)18-24(30)22-9-5-2-6-10-22/h1-10,13-16,19-20,23-24,29-30H,11-12,17-18H2/q+2/t23-,24-/m0/s1
InChIKeyPDGNNAUMNVCCBG-ZEQRLZLVSA-N
XLogP2.03
TPSA58.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (1R)-2-[3-[2-[3-[(2R)-2-hydroxy-2-phenylethyl]imidazol-3-ium-1-yl]ethyl]imidazol-1-ium-1-yl]-1-phenylethanol with MolForge

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Related Compounds

1-(2,3-diphenylpropyl)-3-tetradecylimidazol-1-ium
CID 87807176
1,3-bis[2-(3-phenylimidazol-1-ium-1-yl)ethyl]imidazol-1-ium
CID 177499669
(1R)-2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanyl-1-phenylethanol
CID 817509
(1S)-1-(4-nitrophenyl)-2-pyridin-1-ium-1-ylethanol
CID 852058
1-(4-nitrophenyl)-2-pyridin-1-ium-1-ylethanol hydroxide
CID 15269419
bis(1,3-diphenylpropane-1,3-diol);nickel
CID 5232029
(1S,2R)-2-deuterio-1-phenylpropan-1-ol
CID 175690859
2-hydroxy-2-phenylethanesulfonyl chloride
CID 115032395
4-(3-benzylimidazol-3-ium-1-yl)butan-1-amine bromide
CID 87121283
1-benzyl-3-heptylimidazol-1-ium
CID 87809088
1-benzyl-3-pentadecylimidazol-1-ium
CID 87812078
[(2R)-2-hydroxy-2-phenylethyl] propanoate
CID 10442612

Frequently Asked Questions

What is the IUPAC name of (1R)-2-[3-[2-[3-[(2R)-2-hydroxy-2-phenylethyl]imidazol-3-ium-1-yl]ethyl]imidazol-1-ium-1-yl]-1-phenylethanol?
The IUPAC name of (1R)-2-[3-[2-[3-[(2R)-2-hydroxy-2-phenylethyl]imidazol-3-ium-1-yl]ethyl]imidazol-1-ium-1-yl]-1-phenylethanol (CID 102111964) is (1R)-2-[3-[2-[3-[(2R)-2-hydroxy-2-phenylethyl]imidazol-3-ium-1-yl]ethyl]imidazol-1-ium-1-yl]-1-phenylethanol.
What is the SMILES notation for (1R)-2-[3-[2-[3-[(2R)-2-hydroxy-2-phenylethyl]imidazol-3-ium-1-yl]ethyl]imidazol-1-ium-1-yl]-1-phenylethanol?
The canonical SMILES for (1R)-2-[3-[2-[3-[(2R)-2-hydroxy-2-phenylethyl]imidazol-3-ium-1-yl]ethyl]imidazol-1-ium-1-yl]-1-phenylethanol is O[C@@H](C[n+]1ccn(CCn2cc[n+](C[C@H](O)c3ccccc3)c2)c1)c1ccccc1.
What is the InChIKey of (1R)-2-[3-[2-[3-[(2R)-2-hydroxy-2-phenylethyl]imidazol-3-ium-1-yl]ethyl]imidazol-1-ium-1-yl]-1-phenylethanol?
The InChIKey is PDGNNAUMNVCCBG-ZEQRLZLVSA-N. The full InChI is InChI=1S/C24H28N4O2/c29-23(21-7-3-1-4-8-21)17-27-15-13-25(19-27)11-12-26-14-16-28(20-26)18-24(30)22-9-5-2-6-10-22/h1-10,13-16,19-20,23-24,29-30H,11-12,17-18H2/q+2/t23-,24-/m0/s1.
What are the key properties of (1R)-2-[3-[2-[3-[(2R)-2-hydroxy-2-phenylethyl]imidazol-3-ium-1-yl]ethyl]imidazol-1-ium-1-yl]-1-phenylethanol?
(1R)-2-[3-[2-[3-[(2R)-2-hydroxy-2-phenylethyl]imidazol-3-ium-1-yl]ethyl]imidazol-1-ium-1-yl]-1-phenylethanol has a molecular weight of 404.51 g/mol, XLogP of 2.03, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[3-[2-[3-[(2R)-2-hydroxy-2-phenylethyl]imidazol-3-ium-1-yl]ethyl]imidazol-1-ium-1-yl]-1-phenylethanol is sourced from PubChem (CID 102111964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).