4-[(E)-[5-[(4-hydroxyphenyl)methylidene]-1,1-dimethyl-4-oxopiperidin-1-ium-3-ylidene]methyl]phenolate;hydroiodide

C21H22INO3 — CID 154734911

IUPAC4-[(E)-[5-[(4-hydroxyphenyl)methylidene]-1,1-dimethyl-4-oxopiperidin-1-ium-3-ylidene]methyl]phenolate;hydroiodide
SMILESC[N+]1(C)CC(=Cc2ccc(O)cc2)C(=O)/C(=C/c2ccc([O-])cc2)C1.I
InChIInChI=1S/C21H21NO3.HI/c1-22(2)13-17(11-15-3-7-19(23)8-4-15)21(25)18(14-22)12-16-5-9-20(24)10-6-16;/h3-12H,13-14H2,1-2H3,(H-,23,24,25);1H
InChIKeyDDKVAMNBVMNGKI-UHFFFAOYSA-N
MW463.32 g/mol
LogP3.21
Rot. Bonds2

About 4-[(E)-[5-[(4-hydroxyphenyl)methylidene]-1,1-dimethyl-4-oxopiperidin-1-ium-3-ylidene]methyl]phenolate;hydroiodide

4-[(E)-[5-[(4-hydroxyphenyl)methylidene]-1,1-dimethyl-4-oxopiperidin-1-ium-3-ylidene]methyl]phenolate;hydroiodide (PubChem CID 154734911) has the molecular formula C21H22INO3 and a molecular weight of 463.32 g/mol. Its IUPAC name is 4-[(E)-[5-[(4-hydroxyphenyl)methylidene]-1,1-dimethyl-4-oxopiperidin-1-ium-3-ylidene]methyl]phenolate;hydroiodide.

Molecular Properties

Compound Name4-[(E)-[5-[(4-hydroxyphenyl)methylidene]-1,1-dimethyl-4-oxopiperidin-1-ium-3-ylidene]methyl]phenolate;hydroiodide
PubChem CID154734911
Molecular FormulaC21H22INO3
Molecular Weight463.32 g/mol
Exact Mass463.06
IUPAC Name4-[(E)-[5-[(4-hydroxyphenyl)methylidene]-1,1-dimethyl-4-oxopiperidin-1-ium-3-ylidene]methyl]phenolate;hydroiodide
SMILESC[N+]1(C)CC(=Cc2ccc(O)cc2)C(=O)/C(=C/c2ccc([O-])cc2)C1.I
InChIInChI=1S/C21H21NO3.HI/c1-22(2)13-17(11-15-3-7-19(23)8-4-15)21(25)18(14-22)12-16-5-9-20(24)10-6-16;/h3-12H,13-14H2,1-2H3,(H-,23,24,25);1H
InChIKeyDDKVAMNBVMNGKI-UHFFFAOYSA-N
XLogP3.21
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.32
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[5-[(4-hydroxyphenyl)methylidene]-1,1-dimethyl-4-oxopiperidin-1-ium-3-ylidene]methyl]phenolate;hydroiodide?
The IUPAC name of 4-[(E)-[5-[(4-hydroxyphenyl)methylidene]-1,1-dimethyl-4-oxopiperidin-1-ium-3-ylidene]methyl]phenolate;hydroiodide (CID 154734911) is 4-[(E)-[5-[(4-hydroxyphenyl)methylidene]-1,1-dimethyl-4-oxopiperidin-1-ium-3-ylidene]methyl]phenolate;hydroiodide.
What is the SMILES notation for 4-[(E)-[5-[(4-hydroxyphenyl)methylidene]-1,1-dimethyl-4-oxopiperidin-1-ium-3-ylidene]methyl]phenolate;hydroiodide?
The canonical SMILES for 4-[(E)-[5-[(4-hydroxyphenyl)methylidene]-1,1-dimethyl-4-oxopiperidin-1-ium-3-ylidene]methyl]phenolate;hydroiodide is C[N+]1(C)CC(=Cc2ccc(O)cc2)C(=O)/C(=C/c2ccc([O-])cc2)C1.I.
What is the InChIKey of 4-[(E)-[5-[(4-hydroxyphenyl)methylidene]-1,1-dimethyl-4-oxopiperidin-1-ium-3-ylidene]methyl]phenolate;hydroiodide?
The InChIKey is DDKVAMNBVMNGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3.HI/c1-22(2)13-17(11-15-3-7-19(23)8-4-15)21(25)18(14-22)12-16-5-9-20(24)10-6-16;/h3-12H,13-14H2,1-2H3,(H-,23,24,25);1H.
What are the key properties of 4-[(E)-[5-[(4-hydroxyphenyl)methylidene]-1,1-dimethyl-4-oxopiperidin-1-ium-3-ylidene]methyl]phenolate;hydroiodide?
4-[(E)-[5-[(4-hydroxyphenyl)methylidene]-1,1-dimethyl-4-oxopiperidin-1-ium-3-ylidene]methyl]phenolate;hydroiodide has a molecular weight of 463.32 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[5-[(4-hydroxyphenyl)methylidene]-1,1-dimethyl-4-oxopiperidin-1-ium-3-ylidene]methyl]phenolate;hydroiodide is sourced from PubChem (CID 154734911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).