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

C26H30NO3+ — CID 69476349

IUPACmethyl (2S)-4-methyl-2-[[4-(1-methylpyridin-1-ium-4-yl)phenyl]-phenylmethoxy]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)OC(c1ccccc1)c1ccc(-c2cc[n+](C)cc2)cc1
InChIInChI=1S/C26H30NO3/c1-19(2)18-24(26(28)29-4)30-25(22-8-6-5-7-9-22)23-12-10-20(11-13-23)21-14-16-27(3)17-15-21/h5-17,19,24-25H,18H2,1-4H3/q+1/t24-,25?/m0/s1
InChIKeyOUQIMOHZXLFSNP-SKCDSABHSA-N
MW404.53 g/mol
LogP4.87
Rot. Bonds8

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

methyl (2S)-4-methyl-2-[[4-(1-methylpyridin-1-ium-4-yl)phenyl]-phenylmethoxy]pentanoate (PubChem CID 69476349) has the molecular formula C26H30NO3+ and a molecular weight of 404.53 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-[[4-(1-methylpyridin-1-ium-4-yl)phenyl]-phenylmethoxy]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methyl-2-[[4-(1-methylpyridin-1-ium-4-yl)phenyl]-phenylmethoxy]pentanoate
PubChem CID69476349
Molecular FormulaC26H30NO3+
Molecular Weight404.53 g/mol
Exact Mass404.22
IUPAC Namemethyl (2S)-4-methyl-2-[[4-(1-methylpyridin-1-ium-4-yl)phenyl]-phenylmethoxy]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)OC(c1ccccc1)c1ccc(-c2cc[n+](C)cc2)cc1
InChIInChI=1S/C26H30NO3/c1-19(2)18-24(26(28)29-4)30-25(22-8-6-5-7-9-22)23-12-10-20(11-13-23)21-14-16-27(3)17-15-21/h5-17,19,24-25H,18H2,1-4H3/q+1/t24-,25?/m0/s1
InChIKeyOUQIMOHZXLFSNP-SKCDSABHSA-N
XLogP4.87
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-4-methyl-2-[[4-(1-methylpyridin-1-ium-3-yl)phenyl]-phenylmethoxy]pentanoate iodide
CID 69473250
(2S)-N-(cyanomethyl)-4-methyl-2-[[4-(1-methylpyridin-1-ium-3-yl)phenyl]-phenylmethoxy]pentanamide
CID 87847166
(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-[(R)-[4-(6-methyl-3-pyridinyl)phenyl]-phenylmethoxy]pentanamide
CID 87847756
methyl (2S)-4-methyl-2-[(R)-[4-(1-methylpiperidin-4-yl)phenyl]-phenylmethoxy]pentanoate
CID 91382709
(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
(2S)-N-(1-cyanocyclopropyl)-2-[[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-phenylmethoxy]-4-methylpentanamide
CID 69470276
(2S)-2-[(R)-(4-bromophenyl)-(4-chlorophenyl)methoxy]-N-(cyanomethyl)-4-methylpentanamide
CID 10026746
(2S)-4-methyl-2-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)phenyl]-phenylmethoxy]pentanoic acid
CID 69473124
methyl 3-methyl-2-(4-phenylphenyl)butanoate
CID 65454371

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methyl-2-[[4-(1-methylpyridin-1-ium-4-yl)phenyl]-phenylmethoxy]pentanoate?
The IUPAC name of methyl (2S)-4-methyl-2-[[4-(1-methylpyridin-1-ium-4-yl)phenyl]-phenylmethoxy]pentanoate (CID 69476349) is methyl (2S)-4-methyl-2-[[4-(1-methylpyridin-1-ium-4-yl)phenyl]-phenylmethoxy]pentanoate.
What is the SMILES notation for methyl (2S)-4-methyl-2-[[4-(1-methylpyridin-1-ium-4-yl)phenyl]-phenylmethoxy]pentanoate?
The canonical SMILES for methyl (2S)-4-methyl-2-[[4-(1-methylpyridin-1-ium-4-yl)phenyl]-phenylmethoxy]pentanoate is COC(=O)[C@H](CC(C)C)OC(c1ccccc1)c1ccc(-c2cc[n+](C)cc2)cc1.
What is the InChIKey of methyl (2S)-4-methyl-2-[[4-(1-methylpyridin-1-ium-4-yl)phenyl]-phenylmethoxy]pentanoate?
The InChIKey is OUQIMOHZXLFSNP-SKCDSABHSA-N. The full InChI is InChI=1S/C26H30NO3/c1-19(2)18-24(26(28)29-4)30-25(22-8-6-5-7-9-22)23-12-10-20(11-13-23)21-14-16-27(3)17-15-21/h5-17,19,24-25H,18H2,1-4H3/q+1/t24-,25?/m0/s1.
What are the key properties of methyl (2S)-4-methyl-2-[[4-(1-methylpyridin-1-ium-4-yl)phenyl]-phenylmethoxy]pentanoate?
methyl (2S)-4-methyl-2-[[4-(1-methylpyridin-1-ium-4-yl)phenyl]-phenylmethoxy]pentanoate has a molecular weight of 404.53 g/mol, XLogP of 4.87, 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-4-yl)phenyl]-phenylmethoxy]pentanoate is sourced from PubChem (CID 69476349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).