(2S)-2-[3-[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium-1-yl]-3-phenylpropan-1-ol

C24H33N2O+ — CID 102348192

IUPAC(2S)-2-[3-[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium-1-yl]-3-phenylpropan-1-ol
SMILESCC(C)c1cccc(C(C)C)c1N1C=[N+]([C@H](CO)Cc2ccccc2)CC1
InChIInChI=1S/C24H33N2O/c1-18(2)22-11-8-12-23(19(3)4)24(22)26-14-13-25(17-26)21(16-27)15-20-9-6-5-7-10-20/h5-12,17-19,21,27H,13-16H2,1-4H3/q+1/t21-/m0/s1
InChIKeyVMSVVZZGIVWKQX-NRFANRHFSA-N
MW365.54 g/mol
LogP4.40
Rot. Bonds7

About (2S)-2-[3-[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium-1-yl]-3-phenylpropan-1-ol

(2S)-2-[3-[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium-1-yl]-3-phenylpropan-1-ol (PubChem CID 102348192) has the molecular formula C24H33N2O+ and a molecular weight of 365.54 g/mol. Its IUPAC name is (2S)-2-[3-[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium-1-yl]-3-phenylpropan-1-ol.

Molecular Properties

Compound Name(2S)-2-[3-[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium-1-yl]-3-phenylpropan-1-ol
PubChem CID102348192
Molecular FormulaC24H33N2O+
Molecular Weight365.54 g/mol
Exact Mass365.26
IUPAC Name(2S)-2-[3-[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium-1-yl]-3-phenylpropan-1-ol
SMILESCC(C)c1cccc(C(C)C)c1N1C=[N+]([C@H](CO)Cc2ccccc2)CC1
InChIInChI=1S/C24H33N2O/c1-18(2)22-11-8-12-23(19(3)4)24(22)26-14-13-25(17-26)21(16-27)15-20-9-6-5-7-10-20/h5-12,17-19,21,27H,13-16H2,1-4H3/q+1/t21-/m0/s1
InChIKeyVMSVVZZGIVWKQX-NRFANRHFSA-N
XLogP4.40
TPSA26.48 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.54
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium iodide
CID 25195332
1-(2,6-ditert-butylphenyl)-3-propan-2-yl-4,5-dihydroimidazol-3-ium
CID 57256137
1,4,7-tris[2,6-di(propan-2-yl)phenyl]-1,4,7-triazonane
CID 20681040
(4S)-4-benzyl-1-[2,6-di(propan-2-yl)phenyl]-3-[(2,4,6-trimethylphenyl)methyl]-4,5-dihydroimidazol-3-ium
CID 122212305
(2S)-2-[3-[2,6-di(propan-2-yl)phenyl]imidazolidin-1-yl]-3,3-dimethylbutan-1-ol
CID 134943461
1-[2,6-di(propan-2-yl)phenyl]-3-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)urea
CID 42703100
(2S)-3-phenyl-2-(3-propan-2-ylazetidin-1-yl)propan-1-ol
CID 107863705
1-[1-(2-phenylethyl)piperidin-4-yl]ethanol
CID 103656947
1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazole;1-iodopropane
CID 159145853
1-(1-benzylpiperidin-4-yl)-3-[2,6-di(propan-2-yl)phenyl]urea
CID 42695642
2-benzyl-3-(1,3-dimethyl-4,5-diphenyltriazolidin-2-ium-2-ylidene)propan-1-ol
CID 58031059
1-methyl-2-(1-phenylpropan-2-yl)benzene
CID 22356709

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium-1-yl]-3-phenylpropan-1-ol?
The IUPAC name of (2S)-2-[3-[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium-1-yl]-3-phenylpropan-1-ol (CID 102348192) is (2S)-2-[3-[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium-1-yl]-3-phenylpropan-1-ol.
What is the SMILES notation for (2S)-2-[3-[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium-1-yl]-3-phenylpropan-1-ol?
The canonical SMILES for (2S)-2-[3-[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium-1-yl]-3-phenylpropan-1-ol is CC(C)c1cccc(C(C)C)c1N1C=[N+]([C@H](CO)Cc2ccccc2)CC1.
What is the InChIKey of (2S)-2-[3-[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium-1-yl]-3-phenylpropan-1-ol?
The InChIKey is VMSVVZZGIVWKQX-NRFANRHFSA-N. The full InChI is InChI=1S/C24H33N2O/c1-18(2)22-11-8-12-23(19(3)4)24(22)26-14-13-25(17-26)21(16-27)15-20-9-6-5-7-10-20/h5-12,17-19,21,27H,13-16H2,1-4H3/q+1/t21-/m0/s1.
What are the key properties of (2S)-2-[3-[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium-1-yl]-3-phenylpropan-1-ol?
(2S)-2-[3-[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium-1-yl]-3-phenylpropan-1-ol has a molecular weight of 365.54 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium-1-yl]-3-phenylpropan-1-ol is sourced from PubChem (CID 102348192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).