methyl (2S)-4-methyl-2-[[4-(1-methylpyridin-1-ium-3-yl)phenyl]-phenylmethoxy]pentanoate iodide

C26H30INO3 — CID 69473250

IUPACmethyl (2S)-4-methyl-2-[[4-(1-methylpyridin-1-ium-3-yl)phenyl]-phenylmethoxy]pentanoate iodide
SMILESCOC(=O)[C@H](CC(C)C)OC(c1ccccc1)c1ccc(-c2ccc[n+](C)c2)cc1.[I-]
InChIInChI=1S/C26H30NO3.HI/c1-19(2)17-24(26(28)29-4)30-25(21-9-6-5-7-10-21)22-14-12-20(13-15-22)23-11-8-16-27(3)18-23;/h5-16,18-19,24-25H,17H2,1-4H3;1H/q+1;/p-1/t24-,25?;/m0./s1
InChIKeySRPHFEPKYIBBOD-PQHVFQCZSA-M
MW531.43 g/mol
LogP1.88
Rot. Bonds8

About methyl (2S)-4-methyl-2-[[4-(1-methylpyridin-1-ium-3-yl)phenyl]-phenylmethoxy]pentanoate iodide

methyl (2S)-4-methyl-2-[[4-(1-methylpyridin-1-ium-3-yl)phenyl]-phenylmethoxy]pentanoate iodide (PubChem CID 69473250) has the molecular formula C26H30INO3 and a molecular weight of 531.43 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-[[4-(1-methylpyridin-1-ium-3-yl)phenyl]-phenylmethoxy]pentanoate iodide.

Molecular Properties

Compound Namemethyl (2S)-4-methyl-2-[[4-(1-methylpyridin-1-ium-3-yl)phenyl]-phenylmethoxy]pentanoate iodide
PubChem CID69473250
Molecular FormulaC26H30INO3
Molecular Weight531.43 g/mol
Exact Mass531.13
IUPAC Namemethyl (2S)-4-methyl-2-[[4-(1-methylpyridin-1-ium-3-yl)phenyl]-phenylmethoxy]pentanoate iodide
SMILESCOC(=O)[C@H](CC(C)C)OC(c1ccccc1)c1ccc(-c2ccc[n+](C)c2)cc1.[I-]
InChIInChI=1S/C26H30NO3.HI/c1-19(2)17-24(26(28)29-4)30-25(21-9-6-5-7-10-21)22-14-12-20(13-15-22)23-11-8-16-27(3)18-23;/h5-16,18-19,24-25H,17H2,1-4H3;1H/q+1;/p-1/t24-,25?;/m0./s1
InChIKeySRPHFEPKYIBBOD-PQHVFQCZSA-M
XLogP1.88
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.43
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-(cyanomethyl)-4-methyl-2-[[4-(1-methylpyridin-1-ium-3-yl)phenyl]-phenylmethoxy]pentanamide iodide
CID 87847165
(2S)-N-(cyanomethyl)-4-methyl-2-[[4-(1-methylpyridin-1-ium-3-yl)phenyl]-phenylmethoxy]pentanamide
CID 87847166
methyl (2S)-4-methyl-2-[[4-(1-methylpyridin-1-ium-4-yl)phenyl]-phenylmethoxy]pentanoate
CID 69476349
methyl (2S)-4-methyl-2-[(R)-[4-(1-methylpiperidin-4-yl)phenyl]-phenylmethoxy]pentanoate
CID 91382709
(2S)-N-(cyanomethyl)-4-methyl-2-[(R)-[4-(6-methyl-3-pyridinyl)phenyl]-phenylmethoxy]pentanamide
CID 87847756
(2S)-4-methyl-2-[[4-(6-methyl-3-pyridinyl)phenyl]-phenylmethoxy]pentanoic acid
CID 69470864
(2S)-N-(cyanomethyl)-4-methyl-2-[(R)-[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-phenylmethoxy]pentanamide
CID 10459023
2-[4-[[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]oxy-phenylmethyl]phenyl]pyridine-4-carboxylic acid
CID 10049763
methyl 3-methyl-2-(4-phenylphenyl)butanoate
CID 65454371
(2S)-N-(1-cyanocyclopropyl)-2-[[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-phenylmethoxy]-4-methylpentanamide
CID 69470276
methyl (2R)-2-hydroxy-2-(4-phenylphenyl)acetate
CID 54430210
2-(4-phenylphenyl)propyl carbamate
CID 66715133

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methyl-2-[[4-(1-methylpyridin-1-ium-3-yl)phenyl]-phenylmethoxy]pentanoate iodide?
The IUPAC name of methyl (2S)-4-methyl-2-[[4-(1-methylpyridin-1-ium-3-yl)phenyl]-phenylmethoxy]pentanoate iodide (CID 69473250) is methyl (2S)-4-methyl-2-[[4-(1-methylpyridin-1-ium-3-yl)phenyl]-phenylmethoxy]pentanoate iodide.
What is the SMILES notation for methyl (2S)-4-methyl-2-[[4-(1-methylpyridin-1-ium-3-yl)phenyl]-phenylmethoxy]pentanoate iodide?
The canonical SMILES for methyl (2S)-4-methyl-2-[[4-(1-methylpyridin-1-ium-3-yl)phenyl]-phenylmethoxy]pentanoate iodide is COC(=O)[C@H](CC(C)C)OC(c1ccccc1)c1ccc(-c2ccc[n+](C)c2)cc1.[I-].
What is the InChIKey of methyl (2S)-4-methyl-2-[[4-(1-methylpyridin-1-ium-3-yl)phenyl]-phenylmethoxy]pentanoate iodide?
The InChIKey is SRPHFEPKYIBBOD-PQHVFQCZSA-M. The full InChI is InChI=1S/C26H30NO3.HI/c1-19(2)17-24(26(28)29-4)30-25(21-9-6-5-7-10-21)22-14-12-20(13-15-22)23-11-8-16-27(3)18-23;/h5-16,18-19,24-25H,17H2,1-4H3;1H/q+1;/p-1/t24-,25?;/m0./s1.
What are the key properties of methyl (2S)-4-methyl-2-[[4-(1-methylpyridin-1-ium-3-yl)phenyl]-phenylmethoxy]pentanoate iodide?
methyl (2S)-4-methyl-2-[[4-(1-methylpyridin-1-ium-3-yl)phenyl]-phenylmethoxy]pentanoate iodide has a molecular weight of 531.43 g/mol, XLogP of 1.88, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methyl-2-[[4-(1-methylpyridin-1-ium-3-yl)phenyl]-phenylmethoxy]pentanoate iodide is sourced from PubChem (CID 69473250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).