[1-ethyl-4-hydroxy-4-(4-methoxyphenyl)-1-methylpiperidin-1-ium-3-yl]-(4-methoxyphenyl)methanone iodide

C23H30INO4 — CID 10529729

IUPAC[1-ethyl-4-hydroxy-4-(4-methoxyphenyl)-1-methylpiperidin-1-ium-3-yl]-(4-methoxyphenyl)methanone iodide
SMILESCC[N+]1(C)CCC(O)(c2ccc(OC)cc2)C(C(=O)c2ccc(OC)cc2)C1.[I-]
InChIInChI=1S/C23H30NO4.HI/c1-5-24(2)15-14-23(26,18-8-12-20(28-4)13-9-18)21(16-24)22(25)17-6-10-19(27-3)11-7-17;/h6-13,21,26H,5,14-16H2,1-4H3;1H/q+1;/p-1
InChIKeyDBGWBQNPOFCGSH-UHFFFAOYSA-M
MW511.40 g/mol
LogP0.26
Rot. Bonds6

About [1-ethyl-4-hydroxy-4-(4-methoxyphenyl)-1-methylpiperidin-1-ium-3-yl]-(4-methoxyphenyl)methanone iodide

[1-ethyl-4-hydroxy-4-(4-methoxyphenyl)-1-methylpiperidin-1-ium-3-yl]-(4-methoxyphenyl)methanone iodide (PubChem CID 10529729) has the molecular formula C23H30INO4 and a molecular weight of 511.40 g/mol. Its IUPAC name is [1-ethyl-4-hydroxy-4-(4-methoxyphenyl)-1-methylpiperidin-1-ium-3-yl]-(4-methoxyphenyl)methanone iodide.

Molecular Properties

Compound Name[1-ethyl-4-hydroxy-4-(4-methoxyphenyl)-1-methylpiperidin-1-ium-3-yl]-(4-methoxyphenyl)methanone iodide
PubChem CID10529729
Molecular FormulaC23H30INO4
Molecular Weight511.40 g/mol
Exact Mass511.12
IUPAC Name[1-ethyl-4-hydroxy-4-(4-methoxyphenyl)-1-methylpiperidin-1-ium-3-yl]-(4-methoxyphenyl)methanone iodide
SMILESCC[N+]1(C)CCC(O)(c2ccc(OC)cc2)C(C(=O)c2ccc(OC)cc2)C1.[I-]
InChIInChI=1S/C23H30NO4.HI/c1-5-24(2)15-14-23(26,18-8-12-20(28-4)13-9-18)21(16-24)22(25)17-6-10-19(27-3)11-7-17;/h6-13,21,26H,5,14-16H2,1-4H3;1H/q+1;/p-1
InChIKeyDBGWBQNPOFCGSH-UHFFFAOYSA-M
XLogP0.26
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.40
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[1-ethyl-4-hydroxy-1-methyl-4-[(E)-2-phenylethenyl]piperidin-1-ium-3-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 102317524
[(3R,4S)-1-ethyl-4-hydroxy-4-(4-phenoxyphenyl)piperidin-3-yl]-(4-phenoxyphenyl)methanone
CID 11191105
2-ethyl-1-(4-methoxyphenyl)cyclopropan-1-ol
CID 79332791
[(3R,4S)-1-ethyl-4-hydroxy-4-(4-phenoxyphenyl)piperidin-3-yl]-(4-phenoxyphenyl)methanone;hydrochloride
CID 171348492
[4-[4-hydroxy-1-[2-[4-hydroxy-4-(4-methoxyphenyl)-1-methylpiperidin-1-ium-1-yl]ethyl]-1-methylpiperidin-1-ium-4-yl]phenyl] hypofluorite
CID 58070567
[(3S,4S)-1-ethyl-4-(4-fluorophenyl)-4-hydroxypiperidin-3-yl]-(4-fluorophenyl)methanone
CID 6542937
N-[1-(4-methoxyphenyl)cyclopropyl]propanamide
CID 113091106
N-[1-(4-fluorophenyl)cyclopropyl]-4-methoxybenzamide
CID 110440290
1,1-diethyl-3-[1-(4-methoxyphenyl)cyclopropyl]urea
CID 113215626
cis-2-ethoxyethyl (1S,2R)-2-hydroxy-2-(4-methoxybenzoyl)cyclohexane-1-carboxylate
CID 123656110
ethyl N-[1-(4-methoxyphenyl)cyclopropyl]carbamate
CID 113091172
1-(1-iodocyclopentyl)-3-(4-methoxyphenyl)propane-1,3-dione
CID 66927092

Frequently Asked Questions

What is the IUPAC name of [1-ethyl-4-hydroxy-4-(4-methoxyphenyl)-1-methylpiperidin-1-ium-3-yl]-(4-methoxyphenyl)methanone iodide?
The IUPAC name of [1-ethyl-4-hydroxy-4-(4-methoxyphenyl)-1-methylpiperidin-1-ium-3-yl]-(4-methoxyphenyl)methanone iodide (CID 10529729) is [1-ethyl-4-hydroxy-4-(4-methoxyphenyl)-1-methylpiperidin-1-ium-3-yl]-(4-methoxyphenyl)methanone iodide.
What is the SMILES notation for [1-ethyl-4-hydroxy-4-(4-methoxyphenyl)-1-methylpiperidin-1-ium-3-yl]-(4-methoxyphenyl)methanone iodide?
The canonical SMILES for [1-ethyl-4-hydroxy-4-(4-methoxyphenyl)-1-methylpiperidin-1-ium-3-yl]-(4-methoxyphenyl)methanone iodide is CC[N+]1(C)CCC(O)(c2ccc(OC)cc2)C(C(=O)c2ccc(OC)cc2)C1.[I-].
What is the InChIKey of [1-ethyl-4-hydroxy-4-(4-methoxyphenyl)-1-methylpiperidin-1-ium-3-yl]-(4-methoxyphenyl)methanone iodide?
The InChIKey is DBGWBQNPOFCGSH-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H30NO4.HI/c1-5-24(2)15-14-23(26,18-8-12-20(28-4)13-9-18)21(16-24)22(25)17-6-10-19(27-3)11-7-17;/h6-13,21,26H,5,14-16H2,1-4H3;1H/q+1;/p-1.
What are the key properties of [1-ethyl-4-hydroxy-4-(4-methoxyphenyl)-1-methylpiperidin-1-ium-3-yl]-(4-methoxyphenyl)methanone iodide?
[1-ethyl-4-hydroxy-4-(4-methoxyphenyl)-1-methylpiperidin-1-ium-3-yl]-(4-methoxyphenyl)methanone iodide has a molecular weight of 511.40 g/mol, XLogP of 0.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethyl-4-hydroxy-4-(4-methoxyphenyl)-1-methylpiperidin-1-ium-3-yl]-(4-methoxyphenyl)methanone iodide is sourced from PubChem (CID 10529729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).