1-hydroxy-4,4,5,5-tetramethyl-3-oxido-2-(4-phenylthiophen-2-yl)imidazol-3-ium

C17H20N2O2S — CID 174675141

IUPAC1-hydroxy-4,4,5,5-tetramethyl-3-oxido-2-(4-phenylthiophen-2-yl)imidazol-3-ium
SMILESCC1(C)N(O)C(c2cc(-c3ccccc3)cs2)=[N+]([O-])C1(C)C
InChIInChI=1S/C17H20N2O2S/c1-16(2)17(3,4)19(21)15(18(16)20)14-10-13(11-22-14)12-8-6-5-7-9-12/h5-11,20H,1-4H3
InChIKeyMVMKYKLIKALMEP-UHFFFAOYSA-N
MW316.43 g/mol
LogP3.93
Rot. Bonds2

About 1-hydroxy-4,4,5,5-tetramethyl-3-oxido-2-(4-phenylthiophen-2-yl)imidazol-3-ium

1-hydroxy-4,4,5,5-tetramethyl-3-oxido-2-(4-phenylthiophen-2-yl)imidazol-3-ium (PubChem CID 174675141) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is 1-hydroxy-4,4,5,5-tetramethyl-3-oxido-2-(4-phenylthiophen-2-yl)imidazol-3-ium.

Molecular Properties

Compound Name1-hydroxy-4,4,5,5-tetramethyl-3-oxido-2-(4-phenylthiophen-2-yl)imidazol-3-ium
PubChem CID174675141
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name1-hydroxy-4,4,5,5-tetramethyl-3-oxido-2-(4-phenylthiophen-2-yl)imidazol-3-ium
SMILESCC1(C)N(O)C(c2cc(-c3ccccc3)cs2)=[N+]([O-])C1(C)C
InChIInChI=1S/C17H20N2O2S/c1-16(2)17(3,4)19(21)15(18(16)20)14-10-13(11-22-14)12-8-6-5-7-9-12/h5-11,20H,1-4H3
InChIKeyMVMKYKLIKALMEP-UHFFFAOYSA-N
XLogP3.93
TPSA49.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-4,4,5,5-tetramethyl-3-oxido-2-(4-phenylthiophen-2-yl)imidazol-3-ium?
The IUPAC name of 1-hydroxy-4,4,5,5-tetramethyl-3-oxido-2-(4-phenylthiophen-2-yl)imidazol-3-ium (CID 174675141) is 1-hydroxy-4,4,5,5-tetramethyl-3-oxido-2-(4-phenylthiophen-2-yl)imidazol-3-ium.
What is the SMILES notation for 1-hydroxy-4,4,5,5-tetramethyl-3-oxido-2-(4-phenylthiophen-2-yl)imidazol-3-ium?
The canonical SMILES for 1-hydroxy-4,4,5,5-tetramethyl-3-oxido-2-(4-phenylthiophen-2-yl)imidazol-3-ium is CC1(C)N(O)C(c2cc(-c3ccccc3)cs2)=[N+]([O-])C1(C)C.
What is the InChIKey of 1-hydroxy-4,4,5,5-tetramethyl-3-oxido-2-(4-phenylthiophen-2-yl)imidazol-3-ium?
The InChIKey is MVMKYKLIKALMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-16(2)17(3,4)19(21)15(18(16)20)14-10-13(11-22-14)12-8-6-5-7-9-12/h5-11,20H,1-4H3.
What are the key properties of 1-hydroxy-4,4,5,5-tetramethyl-3-oxido-2-(4-phenylthiophen-2-yl)imidazol-3-ium?
1-hydroxy-4,4,5,5-tetramethyl-3-oxido-2-(4-phenylthiophen-2-yl)imidazol-3-ium has a molecular weight of 316.43 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-4,4,5,5-tetramethyl-3-oxido-2-(4-phenylthiophen-2-yl)imidazol-3-ium is sourced from PubChem (CID 174675141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).